All Compounds

All compounds in the database

735 compounds

Compounds

Name Formula Monoisotopic Mass m/z (positive mode) m/z (negative mode) Retetion Times Compound Lists
1-Methyl imidozolacetic Acid Hydrochloride C6H8N2O2 140.05857751252 141.06585396485056 139.05130106018945 2 0
1-Methyl-Histidine C7H11N3O2 169.08512661444001 170.09240306677057 168.07785016210946 5 0
1-Methyladenosine C11H15N5O4 281.112403998 282.1196804503306 280.1051275456694 6 0
2-Amino-3-phosphonopropionic acid C3H8NO5P 169.01400888362 170.02128533595055 168.00673243128944 3 0
2-Furoylglycine C7H7NO4 169.03750771928 170.04478417161056 168.03023126694944 2 0
2-Hydroxybutyric acid C4H8O3 104.04734412421999 105.05462057655056 103.04006767188942 7 0
2-Methyl-3-ketovaleric acid C6H10O3 130.0629941887 131.07027064103056 129.05571773636944 4 0
2-Phenylbutyric acid C10H12O2 164.08372963108 165.09100608341055 163.07645317874943 3 0
3-Cresotinic acid C8H8O3 152.04734412422 153.05462057655055 151.04006767188943 6 0
3-Hydroxyanthranilic acid C7H7NO3 153.04259309718 154.04986954951056 152.03531664484944 6 0
3-hydroxylbutyrate C4H8O3 104.04734412421999 105.05462057655056 103.04006767188942 3 0
3-Methyl-Histidine C7H11N3O2 169.08512661444001 170.09240306677057 168.07785016210946 5 0
3-Methyladipic acid C7H12O4 160.07355887527999 161.08083532761054 159.06628242294943 7 0
4-aminobutyrate C4H9NO2 103.06332853956 104.07060499189058 102.05605208722943 5 0
4-Aminohippuric acid C9H10N2O3 194.06914219909999 195.07641865143054 193.06186574676943 7 0
4-Guanidinobutanoic acid C5H11N3O2 145.08512661444001 146.09240306677057 144.07785016210946 7 0
4-Pyridoxic acid C8H9NO4 183.05315778376 184.06043423609057 182.04588133142946 6 0
5-Aminopentanoic acid C5H11NO2 117.07897860404 118.08625505637058 116.07170215170943 2 0
5-Hydroxy-DL-lysine hydrochloride C6H14N2O3 162.10044232806 163.10771878039057 161.09316587572945 2 0
5-Hydroxymethyluracil C5H6N2O3 142.03784207014 143.04511852247055 141.03056561780943 7 0
5-L-Hydroxytryptophan C11H12N2O3 220.08479226358 221.09206871591056 219.07751581124944 6 0
5-Methoxytryptamine C11H14N2O 190.11061308386002 191.11788953619057 189.10333663152946 3 0
5-Methoxytryptophan C12H14N2O3 234.10044232806 235.10771878039057 233.09316587572945 7 0
5-methyl-THF C20H25N7O6 459.186631575 460.19390802733056 458.1793551226694 6 0
5-Phenylvaleric acid C11H14O2 178.09937969556 179.10665614789056 177.09210324322945 7 0
5'-Methylthioadenosine C11H15N5O3S 297.0895613759 298.0968378282306 296.08228492356943 6 0
6-Dimethylaminopurine C7H9N5 163.08579531616 164.09307176849055 162.07851886382943 2 0
7-methylguanosine C11H16N5O5 298.11514365234 299.1224201046706 297.1078672000094 3 0
a-ketoglutarate C5H6O5 146.02152330394 147.02879975627056 145.01424685160944 7 0
acetoacetate C4H6O3 102.03169405974 103.03897051207058 101.02441760740943 4 0
acetoacetyl-CoA C25H40N7O18P3S 851.1363390538 852.1436155061306 850.1290626014695 4 0
acetyl-CoA C23H38N7O17P3S 809.1257743672201 810.1330508195506 808.1184979148895 5 0
acetylphosphate C2H5O5P 139.9874597817 140.99473623403057 138.98018332936945 2 0
Aconitic acid C6H6O6 174.01643792604 175.02371437837056 173.00916147370944 4 0
adenine C5H5N5 135.05449518720002 136.06177163953058 134.04721873486946 6 0
adenosine C10H13N5O4 267.09675393352 268.1040303858506 266.0894774811894 4 0
adenosine 5'-phosphosulfate C10H14N5O10PS 427.01990020836 428.0271766606906 426.0126237560294 4 0
Adipic acid C6H10O4 146.0579088108 147.06518526313056 145.05063235846944 4 0
Adonitol C5H12O5 152.06847349738 153.07574994971057 151.06119704504945 5 0
ADP C10H15N5O10P2 427.0294147506 428.03669120293057 426.0221382982694 7 0
ADP-D-glucose C16H25N5O15P2 589.0822381835 590.0895146358305 588.0749617311694 6 0
alanine C3H7NO2 89.04767847508 90.05495492741058 88.04040202274943 6 0
allantoin C4H6N4O3 158.04399008054 159.05126653287056 157.03671362820944 4 0
Aminoadipic acid C6H11NO4 161.06880784824 162.07608430057056 160.06153139590944 4 0
Aminolevulinic acid C5H9NO3 131.05824316166002 132.06551961399057 130.05096670932946 5 0
AMP C10H14N5O7P 347.06308434206 348.0703607943906 346.0558078897294 5 0
Anserine C10H16N4O3 240.12224040293998 241.12951685527054 239.11496395060942 7 0
anthranilate C7H7NO2 137.04767847508 138.05495492741056 136.04040202274945 3 0
Arachidic acid C20H40O2 312.3028305338 313.31010698613056 311.2955540814694 4 0
arginine C6H14N4O2 174.11167571636 175.11895216869056 173.10439926402944 6 0
asparagine C4H8N2O3 132.05349213462 133.06076858695056 131.04621568228944 6 0
aspartate C4H7NO4 133.03750771928 134.04478417161056 132.03023126694944 6 0
ATP C10H16N5O13P3 506.99574515914 508.00302161147056 505.9884687068094 4 0
b-alanine C3H7NO2 89.04767847508 90.05495492741058 88.04040202274943 3 0
b-Aminoisobutyric acid C4H9NO2 103.06332853956 104.07060499189058 102.05605208722943 6 0
betaine C5H11NO2 117.07897860404 118.08625505637058 116.07170215170943 3 0
biotin C10H16N2O3S 244.08816439254 245.09544084487055 243.08088794020944 6 0
Butyric acid C4H8O2 88.05242950211999 89.05970595445056 87.04515304978942 1 0
butyryl-CoA C25H42N7O17P3S 837.15707449618 838.1643509485106 836.1497980438495 5 0
carnitine C7H15NO3 161.1051933551 162.11246980743056 160.09791690276944 4 0
Carnosine C9H14N4O3 226.10659033846 227.11386679079055 225.09931388612944 4 0
CDP C9H15N3O11P2 403.0181813623 404.0254578146306 402.01090490996944 6 0
CDP-choline C14H27N4O11P2 489.11515575438 490.1224322067106 488.1078793020494 3 0
Cellobiose C12H22O11 342.11621155238004 343.1234880047106 341.10893510004945 7 0
Cholic acid C24H40O5 408.28757440009997 409.29485085243056 407.2802979477694 4 0
Citraconic acid C5H6O4 130.02660868184 131.03388513417056 129.01933222950944 2 0
citrate/isocitrate C6H8O7 192.02700261261998 193.03427906495054 191.01972616028942 4 0
citrulline C6H13N3O3 175.09569130102 176.10296775335055 174.08841484868944 4 0
CMP C9H14N3O8P 323.05185095376 324.05912740609057 322.0445745014294 6 0
coenzyme A C21H36N7O16P3S 767.11520968064 768.1224861329705 766.1079332283094 5 0
creatine C4H9N3O2 131.06947654996 132.07675300229056 130.06220009762944 6 0
Creatine phosphate C4H10N3O5P 211.0358069585 212.04308341083055 210.02853050616943 4 0
Creatinine C4H7N3O 113.05891186338 114.06618831571058 112.05163541104943 7 0
CTP C9H16N3O14P3 482.98451177083996 483.99178822317054 481.9772353185094 6 0
cyclic-AMP C10H12N5O6P 329.05251965547995 330.05979610781054 328.04524320314937 6 0
cystathionine C7H14N2O4S 222.06742895016 223.07470540249057 221.06015249782945 2 0
cysteine C3H7NO2S 121.01975047508 122.02702692741057 120.01247402274943 6 0
cytidine C9H13N3O5 243.08552054522 244.09279699755055 242.07824409288943 6 0
cytosine C4H5N3O 111.0432617989 112.05053825123058 110.03598534656943 6 0
D-2-Aminobutyric acid C4H9NO2 103.06332853956 104.07060499189058 102.05605208722943 7 0
D-erythrose-4-phosphate C4H9O7P 200.00858915486 201.01586560719056 199.00131270252945 3 0
D-Fructose-6-phosphate C6H13O9P 260.02971852802 261.0369949803506 259.0224420756894 2 0
D-gluconate C6H12O7 196.05830274158 197.06557919391057 195.05102628924945 6 0
D-glucosamine-1/6-phosphate C6H14NO8P 259.04570294335997 260.05297939569056 258.0384264910294 7 0
D-glyceraldehdye-3-phosphate C3H7O6P 169.99802446828002 171.00530092061058 168.99074801594946 3 0
D-Pantethine C22H42N4O8S2 554.24440835168 555.2516848040106 553.2371318993495 6 0
D-Phenyllactic acid C9H10O3 166.0629941887 167.07027064103056 165.05571773636944 3 0
D-phospho-L-serine C3H8NO6P 185.00892350572 186.01619995805055 184.00164705338943 2 0
D-Xylose C5H10O5 150.0528234329 151.06009988523056 149.04554698056944 3 0
dAMP C10H14N5O6P 331.06816971996 332.0754461722906 330.0608932676294 6 0
dATP C10H16N5O12P3 491.00083053704 492.00810698937056 489.9935540847094 6 0
dCDP C9H15N3O10P2 387.0232667402 388.03054319253056 386.0159902878694 6 0
dCMP C9H14N3O7P 307.05693633166 308.06421278399057 306.0496598793294 7 0
dCTP C9H16N3O13P3 466.98959714874 467.9968736010706 465.98232069640943 7 0
deoxyadenosine C10H13N5O3 251.10183931141998 252.10911576375054 250.09456285908942 6 0
deoxyguanosine C10H13N5O4 267.09675393352 268.1040303858506 266.0894774811894 6 0
deoxyinosine C10H12N4O4 252.08585489607998 253.09313134841054 251.07857844374942 6 0
deoxyribose-phosphate C5H11O7P 214.02423921934 215.03151567167055 213.01696276700943 6 0
deoxyuridine C9H12N2O5 228.07462150778002 229.08189796011058 227.06734505544947 5 0
dephospho-CoA C21H35N7O13P2S 687.1488792721 688.1561557244305 686.1416028197694 4 0
dGDP C10H15N5O10P2 427.0294147506 428.03669120293057 426.0221382982694 7 0
dGMP C10H14N5O7P 347.06308434206 348.0703607943906 346.0558078897294 7 0
Diaminopimelic Acid C7H14N2O4 190.09535695016 191.10263340249057 189.08808049782945 6 0
Diethylthiophosphate C4H11O3PS 170.01665273094 171.02392918327055 169.00937627860944 6 0
Dihydrouracil C4H6N2O2 114.04292744803999 115.05020390037056 113.03565099570942 3 0
dihydroxy-acetone-phosphate C3H7O6P 169.99802446828002 171.00530092061058 168.99074801594946 3 0
dimethylglycine C4H9NO2 103.06332853956 104.07060499189058 102.05605208722943 5 0
Dimethylmalonic acid C5H8O4 132.04225874632 133.04953519865055 131.03498229398943 6 0
DL-2-Aminooctanoic acid C8H17NO2 159.12592879748001 160.13320524981057 158.11865234514946 7 0
DL-Arabinose C5H10O5 150.0528234329 151.06009988523056 149.04554698056944 3 0
DL-Pipecolic acid C6H11NO2 129.07897860404 130.08625505637056 128.07170215170945 6 0
DL-Valine C5H11NO2 117.07897860404 118.08625505637058 116.07170215170943 3 0
dTDP C10H16N2O11P2 402.02293238934004 403.0302088416706 401.01565593700946 4 0
dTTP C10H17N2O14P3 481.98926279788 482.99653925021056 480.9819863455494 7 0
dUMP C9H13N2O8P 308.04095191631995 309.04822836865054 307.03367546398937 6 0
dUTP C9H15N2O14P3 467.9736127334 468.9808891857306 466.9663362810694 6 0
FAD C27H33N9O15P2 785.1571344622199 786.1644109145504 784.1498580098894 6 0
FMN C17H21N4O9P 456.10461480674 457.1118912590706 455.09733835440943 5 0
folate C19H19N7O6 441.13968138155997 442.14695783389055 440.1324049292294 6 0
Fructose C6H12O6 180.06338811948 181.07066457181057 179.05611166714945 7 0
fructose-1-6-bisphosphate C6H14O12P2 339.99604893656004 341.00332538889063 338.98877248422946 4 0
fumarate C4H4O4 116.01095861735999 117.01823506969056 115.00368216502942 6 0
Galactose C6H12O6 180.06338811948 181.07066457181057 179.05611166714945 4 0
Galacturonic acid C6H10O7 194.0426526771 195.04992912943055 193.03537622476944 4 0
GDP C10H15N5O11P2 443.02432937270004 444.0316058250306 442.01705292036945 6 0
Gluconolactone C6H10O9 226.03248192130002 227.03975837363058 225.02520546896946 4 0
glucosamine-6-phosphate C6H14NO8P 259.04570294335997 260.05297939569056 258.0384264910294 6 0
Glucose C6H12O6 180.06338811948 181.07066457181057 179.05611166714945 7 0
glucose-1-phosphate C6H13O9P 260.02971852802 261.0369949803506 259.0224420756894 5 0
Glutaconic acid C5H6O4 130.02660868184 131.03388513417056 129.01933222950944 5 0
glutamate C5H9NO4 147.05315778376 148.06043423609057 146.04588133142946 6 0
glutamine C5H10N2O3 146.06914219909999 147.07641865143054 145.06186574676943 6 0
Glutaric acid C5H8O4 132.04225874632 133.04953519865055 131.03498229398943 6 0
glutathione C10H17N3O6S 307.08380729628004 308.09108374861063 306.07653084394946 6 0
glutathione disulfide C20H32N6O12S2 612.15196452808 613.1592409804106 611.1446880757495 6 0
Glyceraldehyde-3-phosphate C3H7O6P 169.99802446828002 171.00530092061058 168.99074801594946 3 0
glycerate C3H6O4 106.02660868184 107.03388513417057 105.01933222950943 5 0
glycine C2H5NO2 75.03202841059999 76.03930486293056 74.02475195826942 5 0
glycolate C2H4O3 76.01604399525999 77.02332044759056 75.00876754292942 5 0
Glycyl-L-leucine C8H16N2O3 188.11609239254 189.12336884487055 187.10881594020944 3 0
Glycyl-L-proline C7H12N2O3 172.08479226358 173.09206871591056 171.07751581124944 7 0
GMP C10H14N5O8P 363.05799896416 364.0652754164906 362.0507225118294 7 0
GTP C10H16N5O14P3 522.99065978124 523.9979362335705 521.9833833289094 6 0
Guanidoacetic acid C3H7N3O2 117.05382648548 118.06110293781057 116.04655003314943 6 0
guanine C5H5N5O 151.04940980930002 152.05668626163057 150.04213335696946 4 0
guanosine C10H13N5O5 283.09166855562 284.0989450079506 282.0843921032894 6 0
Histamine C5H9N3 111.07964730576 112.08692375809058 110.07237085342943 4 0
histidine C6H9N3O2 155.06947654996 156.07675300229056 154.06220009762944 6 0
Homoarginine C7H16N4O2 188.12732578083998 189.13460223317054 187.12004932850942 7 0
Homocarnosine C10H16N4O3 240.12224040293998 241.12951685527054 239.11496395060942 7 0
Homocitrulline C7H15N3O3 189.11134136549998 190.11861781783054 188.10406491316942 7 0
homocysteine C4H9NO2S 135.03540053956002 136.04267699189057 134.02812408722946 3 0
homocystine C8H16N2O4S2 268.05515101464 269.0624274669706 267.0478745623094 2 0
homoserine C4H9NO3 119.05824316166002 120.06551961399059 118.05096670932944 6 0
Hydroquinone C6H6O2 110.03677943763999 111.04405588997056 109.02950298530942 4 0
Hydroxyindoleacetic acid C10H9NO3 191.05824316166 192.06551961399055 190.05096670932943 7 0
Hydroxyphenyllactic acid C9H10O4 182.0579088108 183.06518526313056 181.05063235846944 7 0
hydroxyphenylpyruvate C9H8O4 180.04225874632 181.04953519865055 179.03498229398943 6 0
hydroxyproline C5H9NO3 131.05824316166002 132.06551961399057 130.05096670932946 5 0
hypoxanthine C5H4N4O 136.03851077186 137.04578722419055 135.03123431952943 5 0
IDP C10H14N4O11P2 428.01343033526 429.0207067875906 427.0061538829294 5 0
Imidazoleacetic acid C6H8N2O2 140.05857751252 141.06585396485056 139.05130106018945 4 0
IMP C10H13N4O8P 348.04709992671997 349.05437637905055 347.0398234743894 6 0
indole C8H7N 117.05784923088001 118.06512568321058 116.05057277854944 4 0
Indole-3-ethanol C10H11NO 161.08406398194 162.09134043427056 160.07678752960945 2 0
inosine C10H12N4O5 268.08076951818 269.08804597051056 267.0734930658494 5 0
isoleucine C6H13NO2 131.09462866852002 132.10190512085057 130.08735221618946 6 0
Isovaleric acid C5H10O2 102.06807956659999 103.07535601893056 101.06080311426942 2 0
Isoxanthopterin C6H5N5O2 179.0443244314 180.05160088373057 178.03704797906946 7 0
L-2-Hydroxyglutaric acid C5H8O5 148.03717336841999 149.04444982075054 147.02989691608943 3 0
L-Aspartyl-L-phenylalanine C13H16N2O5 280.10592163674 281.1131980890706 279.0986451844094 6 0
lactate C3H6O3 90.03169405974 91.03897051207058 89.02441760740943 6 0
Lactose C12H22O11 342.11621155238004 343.1234880047106 341.10893510004945 6 0
leucine C6H13NO2 131.09462866852002 132.10190512085057 130.08735221618946 6 0
Linoleic acid C18H32O2 280.24023027588 281.24750672821057 279.2329538235494 2 0
lysine C6H14N2O2 146.10552770596001 147.11280415829057 145.09825125362946 6 0
m-Coumaric acid C9H8O3 164.04734412422 165.05462057655055 163.04006767188943 3 0
malate C4H6O5 134.02152330394 135.02879975627056 133.01424685160944 6 0
Malonic acid C3H4O4 104.01095861735999 105.01823506969056 103.00368216502942 5 0
malonyl-CoA C24H38N7O19P3S 853.1156036114199 854.1228800637505 852.1083271590894 3 0
Mandelic acid C8H8O3 152.04734412422 153.05462057655055 151.04006767188943 7 0
Mannose C6H12O6 180.06338811948 181.07066457181057 179.05611166714945 7 0
Mannose 6-phosphate C6H13O9P 260.02971852802 261.0369949803506 259.0224420756894 6 0
Melatonin C13H16N2O2 232.12117777044 233.12845422277056 231.11390131810944 7 0
methionine C5H11NO2S 149.05105060404 150.05832705637056 148.04377415170944 6 0
Methionine sulfoxide C5H11NO3S 165.04596522614 166.05324167847056 164.03868877380944 7 0
Methylcysteine C4H9NO2S 135.03540053956002 136.04267699189057 134.02812408722946 3 0
Methylglutaric acid C6H10O4 146.0579088108 147.06518526313056 145.05063235846944 6 0
Methylmalonic acid C4H6O4 118.02660868184 119.03388513417057 117.01933222950943 7 0
methylnicotinamide C7H9N2O 137.07148792266 138.07876437499056 136.06421147032944 2 0
Methyloxovaleric acid (Ketoleucine) C6H10O3 130.0629941887 131.07027064103056 129.05571773636944 5 0
Methylsuccinic acid C5H8O4 132.04225874632 133.04953519865055 131.03498229398943 6 0
myo-inositol C6H12O6 180.06338811948 181.07066457181057 179.05611166714945 3 0
Myristic acid C14H28O2 228.20893014692 229.21620659925057 227.20165369458945 3 0
N-Acetyl-cysteine C5H9NO3S 163.03031516166 164.03759161399057 162.02303870932946 3 0
N-Acetyl-L-alanine C5H9NO3 131.05824316166002 132.06551961399057 130.05096670932946 7 0
N-Acetyl-L-arginine C8H16N4O3 216.12224040293998 217.12951685527054 215.11496395060942 3 0
N-Acetyl-L-asparagine C6H10N2O4 174.06405682119998 175.07133327353054 173.05678036886943 3 0
N-acetyl-L-glutamine C7H12N2O4 188.07970688568 189.08698333801055 187.07243043334944 5 0
N-Acetyl-L-isoleucine C8H15NO3 173.1051933551 174.11246980743056 172.09791690276944 3 0
N-Acetyl-L-leucine C8H15NO3 173.1051933551 174.11246980743056 172.09791690276944 3 0
N-acetyl-L-ornithine C7H14N2O3 174.10044232806 175.10771878039057 173.09316587572945 4 0
N-Acetyl-L-phenylalanine C11H13NO3 207.08954329061999 208.09681974295054 206.08226683828943 3 0
N-Acetyl-L-proline C7H11NO3 157.07389322614 158.08116967847056 156.06661677380944 3 0
N-Acetylaspartic acid C6H9NO5 175.04807240586 176.05534885819057 174.04079595352945 5 0
N-Acetylcarnitine C9H17NO4 203.11575804167998 204.12303449401054 202.10848158934942 3 0
N-Acetylglycine C4H7NO3 117.04259309718 118.04986954951057 116.03531664484943 5 0
N-Acetyllysine C8H16N2O3 188.11609239254 189.12336884487055 187.10881594020944 5 0
N-Acetylputrescine C6H14N2O 130.11061308386002 131.11788953619057 129.10333663152946 3 0
N-Acetylserine C5H9NO4 147.05315778376 148.06043423609057 146.04588133142946 5 0
N-Acetylserotonin C12H14N2O2 218.10552770596001 219.11280415829057 217.09825125362946 3 0
N-Acetyltyrosine C11H13NO4 223.08445791271998 224.09173436505054 222.07718146038943 6 0
N-carbamoyl-L-aspartate C5H8N2O5 176.04332137882 177.05059783115055 175.03604492648944 6 0
N-Methyl-a-aminoisobutyric acid C5H11NO2 117.07897860404 118.08625505637058 116.07170215170943 3 0
N-Methyl-D-aspartic acid C5H9NO4 147.05315778376 148.06043423609057 146.04588133142946 7 0
N-Octanoylglycine C10H19NO3 201.13649348406 202.14376993639056 200.12921703172944 6 0
NAD+ C21H27N7O14P2 663.10912163628 664.1163980886105 662.1018451839494 4 0
NADH C21H29N7O14P2 665.1247717007599 666.1320481530904 664.1174952484293 7 0
NADP+ C21H28N7O17P3 743.07545204482 744.0827284971506 742.0681755924895 6 0
NADPH C21H30N7O17P3 745.0911021093 746.0983785616305 744.0838256569695 6 0
nicotinamide C6H6N2O 122.04801282593999 123.05528927827056 121.04073637360942 4 0
nicotinate C6H5NO2 123.0320284106 124.03930486293058 122.02475195826943 5 0
O-acetyl-L-serine C5H9NO4 147.05315778376 148.06043423609057 146.04588133142946 2 0
o-Cresol C7H8O 108.05751488002 109.06479133235057 107.05023842768942 6 0
O-Phosphoethanolamine C2H8NO4P 141.01909426152 142.02637071385055 140.01181780918944 5 0
ornithine C5H12N2O2 132.08987764148 133.09715409381056 131.08260118914944 2 0
orotate C5H4N2O4 156.01710662776 157.02438308009056 155.00983017542944 6 0
p-Cresol C7H8O 108.05751488002 109.06479133235057 107.05023842768942 6 0
pantothenate C9H17NO5 219.11067266378 220.11794911611057 218.10339621144945 6 0
Parahydroxyphenylacetic acid C8H8O3 152.04734412422 153.05462057655055 151.04006767188943 2 0
PEP C3H5O6P 167.9823744038 168.98965085613057 166.97509795146945 2 0
Phenylacetylglycine C10H11NO3 193.07389322614 194.08116967847056 192.06661677380944 7 0
phenylalanine C9H11NO2 165.07897860404 166.08625505637056 164.07170215170945 6 0
Phenylethanolamine C8H11NO 137.08406398194 138.09134043427056 136.07678752960945 4 0
phosphoenolpyruvate C3H5O6P 167.9823744038 168.98965085613057 166.97509795146945 2 0
Phosphoserine C3H8NO6P 185.00892350572 186.01619995805055 184.00164705338943 4 0
Pimelic acid C7H12O4 160.07355887527999 161.08083532761054 159.06628242294943 7 0
proline C5H9NO2 115.06332853956 116.07060499189058 114.05605208722943 6 0
propionyl-CoA C24H40N7O17P3S 823.1414244317 824.1487008840305 822.1341479793695 4 0
purine C5H4N4 120.04359614975999 121.05087260209056 119.03631969742942 6 0
Pyridoxal 5-phosphate C8H10NO6P 247.0245735702 248.03185002253056 246.01729711786945 4 0
Pyridoxamine C8H12N2O2 168.08987764148 169.09715409381056 167.08260118914944 7 0
pyridoxine C8H11NO3 169.07389322614 170.08116967847056 168.06661677380944 6 0
Pyroglutamic acid C5H7NO3 129.04259309718 130.04986954951056 128.03531664484944 6 0
Pyrrolidonecarboxylic acid C5H7NO3 129.04259309718 130.04986954951056 128.03531664484944 4 0
pyruvate C3H4O3 88.01604399525999 89.02332044759056 87.00876754292942 4 0
quinolinate C7H5NO4 167.02185765480002 168.02913410713057 166.01458120246946 2 0
riboflavin C17H20N4O6 376.13828439819997 377.14556085053056 375.1310079458694 4 0
Ribose C5H10O5 150.0528234329 151.06009988523056 149.04554698056944 2 0
ribose-phosphate C5H11O8P 230.01915384144 231.02643029377055 229.01187738910943 3 0
Ribothymidine C10H14N2O6 258.08518619436 259.0924626466906 257.0779097420294 6 0
S-adenosyl-L-homoCysteine C14H20N6O5S 384.1215897865 385.1288662388306 383.1143133341694 3 0
sarcosine C3H7NO2 89.04767847508 90.05495492741058 88.04040202274943 6 0
Sepiapterin C9H11N5O3 237.08618924694 238.09346569927055 236.07891279460944 3 0
serine C3H7NO3 105.04259309718 106.04986954951057 104.03531664484943 6 0
Serotonin C10H12N2O 176.09496301938 177.10223947171056 175.08768656704945 5 0
shikimate C7H10O5 174.0528234329 175.06009988523056 173.04554698056944 4 0
sn-glycerol-3-phosphate C3H9O6P 172.01367453276 173.02095098509056 171.00639808042945 3 0
Stearic acid C18H36O2 284.27153040484 285.2788068571706 283.2642539525094 5 0
Suberic acid C8H14O4 174.08920893976 175.09648539209056 173.08193248742944 4 0
succinate C4H6O4 118.02660868184 119.03388513417057 117.01933222950943 5 0
Sucrose C12H22O11 342.11621155238004 343.1234880047106 341.10893510004945 6 0
Tartaric acid C4H6O6 150.01643792604 151.02371437837056 149.00916147370944 3 0
taurine C2H7NO3S 125.01466509718 126.02194154951057 124.00738864484943 6 0
threonine C4H9NO3 119.05824316166002 120.06551961399059 118.05096670932944 6 0
thymidine C10H14N2O5 242.09027157226 243.09754802459057 241.08299511992945 6 0
thymine C5H6N2O2 126.04292744803999 127.05020390037056 125.03565099570942 5 0
Tiglic acid C5H8O2 100.05242950211999 101.05970595445056 99.04515304978942 5 0
trans-Glutaconic acid C5H6O4 130.02660868184 131.03388513417056 129.01933222950944 2 0
trehalose C12H22O11 342.11621155238004 343.1234880047106 341.10893510004945 3 0
trehalose-6-Phosphate C12H23O14P 422.08254196091997 423.08981841325055 421.0752655085894 6 0
Tryptamine C10H12N2 160.10004839728 161.10732484961056 159.09277194494945 6 0
tryptophan C11H12N2O2 204.08987764148 205.09715409381056 203.08260118914944 6 0
tyrosine C9H11NO3 181.07389322614 182.08116967847056 180.06661677380944 6 0
UDP C9H14N2O12P2 404.00219694696005 405.00947339929064 402.99492049462947 5 0
UDP-D-glucose C15H24N2O17P2 566.05502037986 567.0622968321906 565.0477439275295 2 0
UMP C9H13N2O9P 324.03586653841995 325.04314299075054 323.02859008608937 3 0
Undecanoic acid C11H22O2 186.16197995348 187.16925640581056 185.15470350114944 4 0
uracil C4H4N2O2 112.02727738355999 113.03455383589056 111.02000093122942 6 0
Uric acid C5H4N4O3 168.02834001605999 169.03561646839054 167.02106356372943 6 0
uridine C9H12N2O6 244.06953612988002 245.07681258221058 243.06225967754946 4 0
Urocanic acid C6H6N2O2 138.04292744804 139.05020390037055 137.03565099570943 7 0
UTP C9H15N2O15P3 483.9685273555 484.9758038078306 482.9612509031694 6 0
valine C5H11NO2 117.07897860404 118.08625505637058 116.07170215170943 6 0
xanthine C5H4N4O2 152.03342539396 153.04070184629055 151.02614894162943 5 0
xanthosine C10H12N4O6 284.07568414028 285.08296059261056 283.0684076879494 5 0
Xanthurenic acid C10H7NO4 205.03750771928 206.04478417161056 204.03023126694944 6 0
aconitate C6H6O6 174.01643792604 175.02371437837056 173.00916147370944 2 0
Alloisoleucine C6H13NO2 131.09462866852002 132.10190512085057 130.08735221618946 5 0
Taurodeoxycholic acid C26H45NO6S 499.29676018860005 500.30403664093063 498.28948373626946 1 0
Ala-Ala C6H12N2O3 160.08479226358 161.09206871591056 159.07751581124944 3 0
Glycerophosphocholine C8H20NO6P 257.1028238926 258.1101003449306 256.0955474402694 3 0
oxoadipate C6H8O5 160.03717336841999 161.04444982075054 159.02989691608943 2 0
2-hydroxypyridine C5H5NO 95.03711378850001 96.04439024083058 94.02983733616944 2 0
O-phosphohomoserine C4H10NO6P 199.0245735702 200.03185002253056 198.01729711786945 2 0
Glyoxylic acid C2H2O3 74.00039393078 75.00767038311058 72.99311747844943 2 0
2-hydroxyglutarate C5H8O5 148.03717336841999 149.04444982075054 147.02989691608943 2 0
N-acetyl-glutamate C7H12O6 192.06338811948 193.07066457181057 191.05611166714945 3 0
Thymidine-5-triphosphate C10H17N2O14P3 481.98926279788 482.99653925021056 480.9819863455494 2 0
phenylpyruvate C9H8O3 164.04734412422 165.05462057655055 163.04006767188943 2 0
pyridoxamine-5-phosphate C8H13N2O5P 248.05620805002 249.06348450235055 247.04893159768943 2 0
Quinic acid C7H12O6 192.06338811948 193.07066457181057 191.05611166714945 3 0
Mannitol-1-phosphate C6H15O9P 262.0453685925 263.05264504483057 261.0380921401694 2 0
Cyclic-ADP-ribose C15H21N5O13P2 541.06110881034 542.0683852626705 540.0538323580095 2 0
5-Methylcytosine C5H7N3O 125.05891186338 126.06618831571058 124.05163541104943 3 0
Pipecolate C6H11NO2 129.07897860404 130.08625505637056 128.07170215170945 2 0
Muramic acid C9H17NO7 251.10050190798 252.10777836031056 250.09322545564945 3 0
Indole-3-acetic acid C10H9NO2 175.06332853956 176.07060499189055 174.05605208722943 2 0
Tyramine C8H11NO 137.08406398194 138.09134043427056 136.07678752960945 3 0
3-Methylindole C9H9N 131.07349929536 132.08077574769055 130.06622284302944 3 0
2-Oxo-3-phenylpropanoic acid C9H8O3 164.04734412422 165.05462057655055 163.04006767188943 2 0
Kynurenic acid C10H7NO3 189.04259309718 190.04986954951056 188.03531664484944 3 0
L-Homoserine C4H9NO3 119.05824316166002 120.06551961399059 118.05096670932944 2 0
Glycolic acid C2H4O3 76.01604399525999 77.02332044759056 75.00876754292942 2 0
Sebacic acid C10H18O4 202.12050906872 203.12778552105055 201.11323261638944 2 0
Gentisic acid C7H6O4 154.02660868184 155.03388513417056 153.01933222950944 2 0
Glycocholic acid C26H43NO6 465.30903812412 466.31631457645057 464.3017616717894 2 0
L-Gulonic acid-lactone C6H10O6 178.047738055 179.05501450733055 177.04046160266944 2 0
3-Methoxytyramine C9H13NO2 167.09462866852 168.10190512085055 166.08735221618943 2 0
DL-5-Hydroxylysine C6H14N2O3 162.10044232806 163.10771878039057 161.09316587572945 2 0
Ureidosuccinic acid (carbamoylAspartate) C5H8N2O5 176.04332137882 177.05059783115055 175.03604492648944 2 0
Bilirubin C33H36N4O6 584.2634849140401 585.2707613663706 583.2562084617095 2 0
L-(?)-3-Phenyllactic acid C9H10O3 166.0629941887 167.07027064103056 165.05571773636944 2 0
?-N-Acetylglucosamine C8H15NO6 221.08993722140002 222.09721367373058 220.08266076906946 2 0
L-Dopa C9H11NO4 197.06880784824 198.07608430057056 196.06153139590944 2 0
Dopamine C8H11NO2 153.07897860404 154.08625505637056 152.07170215170945 3 0
DL-4-Hydroxy-3-methoxymandelic acid C9H10O5 198.0528234329 199.06009988523056 197.04554698056944 2 0
2-Methylmalonic acid C4H6O4 118.02660868184 119.03388513417057 117.01933222950943 2 0
L-Fucose C6H12O5 164.06847349738 165.07574994971057 163.06119704504945 2 0
N-Acetylneuraminic acid C11H19NO9 309.10598121666 310.11325766899057 308.0987047643294 2 0
3-Hydroxyphenylacetic acid C8H8O3 152.04734412422 153.05462057655055 151.04006767188943 2 0
2-Hydroxycaproic acid C6H12O3 132.07864425318 133.08592070551055 131.07136780084943 2 0
3-4-Dihydroxyhydrocinnamic acid C9H10O4 182.0579088108 183.06518526313056 181.05063235846944 2 0
2-Hydroxyoctanoic acid C8H16O3 160.10994438214 161.11722083447054 159.10266792980943 2 0
trans-3-Hydroxycinnamic acid C9H8O3 164.04734412422 165.05462057655055 163.04006767188943 2 0
2-Methylhippuric acid C10H11NO3 193.07389322614 194.08116967847056 192.06661677380944 2 0
Phosphorylcholine C5H14NO4P 183.06604445496 184.07332090729057 182.05876800262945 2 0
Quinaldic acid C10H7NO2 173.04767847508 174.05495492741056 172.04040202274945 3 0
2-Methylbutyrylglycine C7H13NO3 159.08954329062 160.09681974295057 158.08226683828946 2 0
3-Furoic acid C5H4O3 112.01604399525999 113.02332044759056 111.00876754292942 3 0
D-Saccharic acid C6H10O8 210.0375672992 211.04484375153055 209.03029084686943 2 0
4-hydroxy-3-methylbenzoic acid C8H8O3 152.04734412422 153.05462057655055 151.04006767188943 2 0
3-4-5-Trimethoxycinnamic acid C12H14O5 238.08412356186 239.09140001419055 237.07684710952944 2 0
3-Indolebutyric acid C12H13NO2 203.09462866852 204.10190512085055 202.08735221618943 2 0
3-4-Dimethoxyphenylacetic acid C10H12O4 196.07355887527999 197.08083532761054 195.06628242294943 2 0
Folinic acid C20H23N7O7 473.16589613262 474.1731725849506 472.1586196802894 2 0
3-Nitro-L- tyrosine C9H10N2O5 226.05897144329998 227.06624789563054 225.05169499096942 2 0
Phenylglyoxylic acid C8H6O3 150.03169405974 151.03897051207056 149.02441760740945 2 0
L-Kynurenine C10H12N2O3 208.08479226358 209.09206871591056 207.07751581124944 2 0
L-Cysteic acid C3H7NO5S 169.00449434138 170.01177079371055 167.99721788904944 2 0
2-Isopropylmalic acid C7H12O5 176.06847349738 177.07574994971057 175.06119704504945 3 0
L-Hydroorotic acid C5H6N2O4 158.03275669223999 159.04003314457054 157.02548023990943 2 0
Glycodeoxycholic acid C26H43NO5 449.31412350202 450.32139995435057 448.3068470496894 2 0
Chenodeoxycholic acid C24H40O4 392.292659778 393.29993623033056 391.2853833256694 2 0
1-6-anhydro-b-D-Glucose C6H10O5 162.0528234329 163.06009988523056 161.04554698056944 2 0
5-Hydroxymethyl-2-furancarboxylic acid C6H6O4 142.02660868184 143.03388513417056 141.01933222950944 2 0
Aminomalonic acid C3H5NO4 119.02185765479999 120.02913410713056 118.01458120246942 2 0
2-Amino-1-phenylethanol C8H11NO 137.08406398194 138.09134043427056 136.07678752960945 2 0
2-Methylglutaric acid C6H10O4 146.0579088108 147.06518526313056 145.05063235846944 2 0
Menadione C11H8O2 172.05242950212 173.05970595445055 171.04515304978943 2 0
DL-p-Hydroxyphenyllactic acid C9H10O4 182.0579088108 183.06518526313056 181.05063235846944 2 0
3-4-Dihydroxybenzeneacetic acid C8H8O4 168.04225874632 169.04953519865055 167.03498229398943 2 0
D-Arabitol C5H12O5 152.06847349738 153.07574994971057 151.06119704504945 3 0
Indole-2-carboxylic acid C9H7NO2 161.04767847508 162.05495492741056 160.04040202274945 2 0
Purine C5H4N4 120.04359614975999 121.05087260209056 119.03631969742942 3 0
trans-4-Hydroxycinnamic acid C9H8O3 164.04734412422 165.05462057655055 163.04006767188943 2 0
2-5-Furandicarboxylic acid C6H4O5 156.00587323946002 157.01314969179057 154.99859678712946 2 0
L-Rhamnose C6H12O5 164.06847349738 165.07574994971057 163.06119704504945 2 0
1-Methyl-hydantoin C4H6N2O2 114.04292744803999 115.05020390037056 113.03565099570942 2 0
Nicotinuric acid C8H8N2O3 180.05349213462 181.06076858695056 179.04621568228944 2 0
?-Hydroxyhippuric acid C9H9NO4 195.05315778375999 196.06043423609054 194.04588133142943 2 0
5-Hydroxyindole-3-acetic acid C10H9NO3 191.05824316166 192.06551961399055 190.05096670932943 2 0
(R)-(-) Citramalic acid C5H8O5 148.03717336841999 149.04444982075054 147.02989691608943 2 0
L-Hydroxyproline C5H9NO3 131.05824316166002 132.06551961399057 130.05096670932946 2 0
(R)-(+)-2-Pyrrolidone-5-carboxylic acid C5H7NO3 129.04259309718 130.04986954951056 128.03531664484944 2 0
4-8-Dihydroxyquinoline-2-carboxylic acid (Xanthurenic acid) C10H7NO4 205.03750771928 206.04478417161056 204.03023126694944 2 0
D-(+)-Glucuronic acid-lactone C6H8O6 176.03208799051998 177.03936444285054 175.02481153818943 2 0
3-5-Dihydroxybenzoic acid C7H6O4 154.02660868184 155.03388513417056 153.01933222950944 2 0
2-6-Dihydroxybenzoic acid C7H6O4 154.02660868184 155.03388513417056 153.01933222950944 2 0
Glycyl-L-tyrosine C11H14N2O4 238.09535695016 239.10263340249057 237.08808049782945 2 0
Dehydroascorbic acid C6H6O6 174.01643792604 175.02371437837056 173.00916147370944 2 0
DL-Indole-3-lactic acid C11H11NO3 205.07389322614 206.08116967847056 204.06661677380944 2 0
4-Hydroxyphenylpyruvic acid C9H8O4 180.04225874632 181.04953519865055 179.03498229398943 2 0
N-(3-Phenylpropionyl)glycine C11H13NO3 207.08954329061999 208.09681974295054 206.08226683828943 2 0
m-Hydroxyhippuric Acid C9H9NO4 195.05315778375999 196.06043423609054 194.04588133142943 2 0
3-Methylglutaconic Acid C6H8O4 144.04225874632 145.04953519865055 143.03498229398943 2 0
Suberyl Glycine C10H17NO5 231.11067266378 232.11794911611057 230.10339621144945 2 0
5-(Hydroxymethyl)uracil C5H6N2O3 142.03784207014 143.04511852247055 141.03056561780943 2 0
3-Methylglutaric acid C6H10O4 146.0579088108 147.06518526313056 145.05063235846944 2 0
Norepinephrine C8H11NO3 169.07389322614 170.08116967847056 168.06661677380944 2 0
Indole-3-carboxylic acid C9H7NO2 161.04767847508 162.05495492741056 160.04040202274945 3 0
4-Hydroxy-3-methoxyphenylacetic Acid (Homovanillic acid) C9H10O4 182.0579088108 183.06518526313056 181.05063235846944 2 0
(R)-3-Hydroxybutanoic acid C4H8O3 104.04734412421999 105.05462057655056 103.04006767188942 2 0
2-Hydroxyhexanedioic Acid C6H10O5 162.0528234329 163.06009988523056 161.04554698056944 2 0
N-Propionylglycine C5H9NO3 131.05824316166002 132.06551961399057 130.05096670932946 2 0
2-[(4-Hydroxyphenyl)formamido]acetic acid C9H9NO4 195.05315778375999 196.06043423609054 194.04588133142943 2 0
2-Methylsuccinic acid C5H8O4 132.04225874632 133.04953519865055 131.03498229398943 2 0
3-Hydroxymandelic acid C8H8O4 168.04225874632 169.04953519865055 167.03498229398943 2 0
N-Iso valerylglycine C7H13NO3 159.08954329062 160.09681974295057 158.08226683828946 2 0
5-6-Dihydro Thymine C5H8N2O2 128.05857751252 129.06585396485056 127.05130106018943 2 0
Lipoic acid C8H14O2S2 206.04352369556 207.05080014789056 205.03624724322944 1 0
2-3-Pyridinedicarboxylic acid C7H5NO4 167.02185765480002 168.02913410713057 166.01458120246946 2 0
3-Hydroxypropionic Acid C3H6O3 90.03169405974 91.03897051207058 89.02441760740943 2 0
Inosine 5-triphosphate C10H15N4O14P3 507.97976074379994 508.98703719613053 506.97248429146936 2 0
L-Threonic acid C4H8O5 136.03717336841999 137.04444982075054 135.02989691608943 2 0
L(-)-Pipecolinic acid C6H11NO2 129.07897860404 130.08625505637056 128.07170215170945 2 0
D-Galactonic acid C6H12O7 196.05830274158 197.06557919391057 195.05102628924945 2 0
6-Hydroxynicotinic acid C6H5NO3 139.02694303270002 140.03421948503058 138.01966658036946 2 0
N-Tiglylglycine C7H11NO3 157.07389322614 158.08116967847056 156.06661677380944 2 0
Lithocholic acid C24H40O3 376.2977451559 377.30502160823056 375.2904687035694 2 0
DL -3-4-Dihydroxymandelic acid C8H8O5 184.03717336841999 185.04444982075054 183.02989691608943 2 0
Acetylcholine C7H15NO2 145.110278733 146.11755518533056 144.10300228066944 3 0
Tricarballylic acid C6H8O6 176.03208799051998 177.03936444285054 175.02481153818943 2 0
D-3-Phenyllactic acid C9H10O3 166.0629941887 167.07027064103056 165.05571773636944 2 0
N-Acetyl-L-lysine C8H16N2O3 188.11609239254 189.12336884487055 187.10881594020944 2 0
Mucic acid C6H10O8 210.0375672992 211.04484375153055 209.03029084686943 2 0
4-Hydroxymandelic acid C8H8O4 168.04225874632 169.04953519865055 167.03498229398943 2 0
N-Butyrylglycine C6H11NO3 145.07389322614 146.08116967847056 144.06661677380944 2 0
4-6-Dioxoheptanoic acid C7H10O4 158.0579088108 159.06518526313056 157.05063235846944 2 0
8-Aminooctanoic acid C8H17NO2 159.12592879748001 160.13320524981057 158.11865234514946 2 0
Retinoic Acid C20H28O2 300.20893014692 301.2162065992506 299.2016536945894 2 0
S-Adenosylmethionine C15H22N6O5S 398.13723985098005 399.14451630331064 397.12996339864947 2 0
2-Deoxy-D-ribose C5H10O4 134.0579088108 135.06518526313056 133.05063235846944 2 0
Synephrine C9H13NO2 167.09462866852 168.10190512085055 166.08735221618943 2 0
N-Methyltyramine C9H13NO 151.09971404642 152.10699049875055 150.09243759408943 2 0
Capryloyl glycine C10H19NO3 201.13649348406 202.14376993639056 200.12921703172944 2 0
Cysteamine C2H7NS 77.02992123088 78.03719768321058 76.02264477854943 2 0
p-Benzoquinone C6H4O2 108.02112937316 109.02840582549057 107.01385292082942 2 0
2-6-Diaminopimelic Acid C7H14N2O4 190.09535695016 191.10263340249057 189.08808049782945 2 0
5-Phenylvaleric Acid C11H14O2 178.09937969556 179.10665614789056 177.09210324322945 2 0
trans-4-Hydroxycyclohexanecarboxylic Acid C7H12O3 144.07864425318 145.08592070551055 143.07136780084943 2 0
5-Aminovaleric acid C5H11NO2 117.07897860404 118.08625505637058 116.07170215170943 2 0
Glycoursodeoxycholic acid C26H43NO5 449.31412350202 450.32139995435057 448.3068470496894 2 0
N'-Methylnicotinamide C7H8N2O 136.06366289042 137.07093934275056 135.05638643808945 2 0
5-Keto-D-gluconic acid C6H10O7 194.0426526771 195.04992912943055 193.03537622476944 2 0
2-3-Dihydroxybenzoic acid C7H6O4 154.02660868184 155.03388513417056 153.01933222950944 2 0
N-Formyl-L-methionine C6H11NO3S 177.04596522614 178.05324167847056 176.03868877380944 2 0
Hyodeoxycholic acid C24H40O4 392.292659778 393.29993623033056 391.2853833256694 2 0
DL-Benzylsuccinic acid C11H12O4 208.07355887527999 209.08083532761054 207.06628242294943 2 0
N-Acetyl-L-methionine C7H13NO3S 191.06161529062 192.06889174295057 190.05433883828945 2 0
Shikimic acid C7H10O5 174.0528234329 175.06009988523056 173.04554698056944 2 0
3-(3-Methoxyphenyl)propionic acid C10H12O3 180.07864425318 181.08592070551055 179.07136780084943 2 0
1-3-Dimethyluracil C6H8N2O2 140.05857751252 141.06585396485056 139.05130106018945 2 0
3-Hydroxybenzoic acid C7H6O3 138.03169405974 139.03897051207056 137.02441760740945 2 0
Pyridoxal C8H9NO3 167.05824316166002 168.06551961399057 166.05096670932946 2 0
trans-3-Indoleacrylic acid C11H9NO2 187.06332853956 188.07060499189055 186.05605208722943 2 0
hyaluronate C28H44N2O23 776.23348573726 777.2407621895906 775.2262092849295 0 0
2-Hydroxy Hippuric Acid C9H9NO4 195.05315778375999 196.06043423609054 194.04588133142943 2 0
Homogentisic acid C8H8O4 168.04225874632 169.04953519865055 167.03498229398943 2 0
Hexanoyl Glycine C8H15NO3 173.1051933551 174.11246980743056 172.09791690276944 2 0
Guaiacol C7H8O2 124.05242950211999 125.05970595445056 123.04515304978942 2 0
3-Indolepropionic acid C11H11NO2 189.07897860404 190.08625505637056 188.07170215170945 2 0
O-Phosphorylethanolamine C2H8NO4P 141.01909426152 142.02637071385055 140.01181780918944 2 0
N-Acetyl-L-tyrosine C11H13NO4 223.08445791271998 224.09173436505054 222.07718146038943 2 0
Indole-3-pyruvic acid C11H9NO3 203.05824316166 204.06551961399055 202.05096670932943 2 0
2-Ketobutyric acid C4H6O3 102.03169405974 103.03897051207058 101.02441760740943 2 0
2-Phenylpropionic acid C9H10O2 150.0680795666 151.07535601893056 149.06080311426945 2 0
4-Methylvaleric acid C6H12O2 116.08372963107999 117.09100608341056 115.07645317874942 2 0
N-(5-Aminopentyl)acetamide C7H16N2O 144.12626314834 145.13353960067056 143.11898669600944 2 0
3-Hydroxyisovaleric acid C5H10O3 118.0629941887 119.07027064103058 117.05571773636943 2 0
2-Hydroxyvaleric acid C5H10O3 118.0629941887 119.07027064103058 117.05571773636943 2 0
Indole-3-acetaldehyde C10H9NO 159.06841391746 160.07569036979055 158.06113746512943 2 0
Cysteine-glutathione disulphide C13H22N4O8S2 426.08790770688 427.0951841592106 425.0806312545494 2 0
3-Ureidopropionic acid C4H8N2O3 132.05349213462 133.06076858695056 131.04621568228944 3 0
Benzoic acid C7H6O2 122.03677943763999 123.04405588997056 121.02950298530942 2 0
2-Oxoisopentanoic acid C5H8O3 116.04734412421999 117.05462057655056 115.04006767188942 2 0
3-Indoxyl sulfate C8H7NO4S 213.00957971928 214.01685617161056 212.00230326694944 2 0
Hypotaurine C2H7NO2S 109.01975047508 110.02702692741057 108.01247402274943 2 0
Cysteine S-sulfate C3H7NO5S2 200.97656634138 201.98384279371055 199.96928988904943 2 0
3-Phenylpropionic acid C9H10O2 150.0680795666 151.07535601893056 149.06080311426945 2 0
Trimethylamine N-oxide C3H9NO 75.06841391746 76.07569036979058 74.06113746512943 2 0
Pargyline C11H13N 159.10479942432 160.11207587665055 158.09752297198943 2 0
Phenaceturic acid C10H11NO3 193.07389322614 194.08116967847056 192.06661677380944 2 0
Diethanolamine C4H11NO2 105.07897860404 106.08625505637058 104.07170215170943 2 0
Triethanolamine C6H15NO3 149.1051933551 150.11246980743056 148.09791690276944 2 0
gamma-Butyrobetaine C7H15NO2 145.110278733 146.11755518533056 144.10300228066944 2 0
2-Oxoadipic acid C6H8O5 160.03717336841999 161.04444982075054 159.02989691608943 2 0
N6-N6-N6-Trimethyllysine C9H20N2O2 188.1524778994 189.15975435173056 187.14520144706944 2 0
Hydroxy-methoxycinnamic acid C10H10O4 194.0579088108 195.06518526313056 193.05063235846944 1 0
Tryptophol C10H11NO 161.08406398194 162.09134043427056 160.07678752960945 1 0
Kynurenine C10H12N2O3 208.08479226358 209.09206871591056 207.07751581124944 1 0
Deoxyinosine C10H12N4O4 252.08585489607998 253.09313134841054 251.07857844374942 1 0
Inosine C10H12N4O5 268.08076951818 269.08804597051056 267.0734930658494 0 0
Xanthosine C10H12N4O6 284.07568414028 285.08296059261056 283.0684076879494 1 0
Cyclic AMP C10H12N5O6P 329.05251965547995 330.05979610781054 328.04524320314937 1 0
3-Phenylbutyric acid C10H12O2 164.08372963108 165.09100608341055 163.07645317874943 1 0
3 4-Dimethoxyphenylacetic acid C10H12O4 196.07355887527999 197.08083532761054 195.06628242294943 1 0
Xanthosine-5-phosphate C10H13N4O9P 364.04201454881996 365.04929100115055 363.0347380964894 1 0
Deoxyadenosine C10H13N5O3 251.10183931141998 252.10911576375054 250.09456285908942 1 0
Adenosine C10H13N5O4 267.09675393352 268.1040303858506 266.0894774811894 1 0
Deoxyguanosine C10H13N5O4 267.09675393352 268.1040303858506 266.0894774811894 1 0
Guanosine C10H13N5O5 283.09166855562 284.0989450079506 282.0843921032894 0 0
Thymidine C10H14N2O5 242.09027157226 243.09754802459057 241.08299511992945 1 0
Biotin C10H16N2O3S 244.08816439254 245.09544084487055 243.08088794020944 1 0
Glutathione C10H17N3O6S 307.08380729628004 308.09108374861063 306.07653084394946 1 0
L-arginino-succinate C10H18N4O6 290.12263433372 291.1299107860506 289.1153578813894 1 0
N-octanoylglycine C10H19NO3 201.13649348406 202.14376993639056 200.12921703172944 1 0
Spermine C10H26N4 202.21574685904 203.22302331137055 201.20847040670944 1 0
Xanturenic acid C10H7NO4 205.03750771928 206.04478417161056 204.03023126694944 1 0
Indolelactic acid C11H11NO3 205.07389322614 206.08116967847056 204.06661677380944 1 0
Tryptophan C11H12N2O2 204.08987764148 205.09715409381056 203.08260118914944 1 0
5-Hydroxytryptophan C11H12N2O3 220.08479226358 221.09206871591056 219.07751581124944 1 0
1-(4-Hydroxyphenyl)piperidin-2-one C11H13NO2 191.09462866852 192.10190512085055 190.08735221618943 1 0
Acetyl-Phenylalanine C11H13NO3 207.08954329061999 208.09681974295054 206.08226683828943 1 0
Nicotinamide riboside C11H14N2O5 254.09027157226 255.09754802459057 253.08299511992945 0 0
Nicotinamide ribotide C11H15N2O8P 334.0566019808 335.0638784331306 333.0493255284694 1 0
5- Methylthioadenosine C11H15N5O3S 297.0895613759 298.0968378282306 296.08228492356943 1 0
Indoleacrylic acid C11H9NO2 187.06332853956 188.07060499189055 186.05605208722943 1 0
N-acetylserotonin C12H14N2O2 218.10552770596001 219.11280415829057 217.09825125362946 1 0
3 4 5-Trimethoxycinnamic acid C12H14O5 238.08412356186 239.09140001419055 237.07684710952944 1 0
Thiamine C12H16N4OS 264.10448315874 265.11175961107057 263.0972067064094 1 0
Thiamine pyrophosphate C12H18N4O7P2S 424.03714397582 425.0444204281506 423.02986752348943 1 0
Pirbuterol C12H20N2O3 240.1473925215 241.15466897383055 239.14011606916944 1 0
D-Melibiose C12H22O11 342.11621155238004 343.1234880047106 341.10893510004945 1 0
Trehalose-6-phosphate C12H23O14P 422.08254196091997 423.08981841325055 421.0752655085894 1 0
Aspartyl-Phenylalanine C13H16N2O5 280.10592163674 281.1131980890706 279.0986451844094 1 0
Tridecanoic acid C13H26O2 214.19328008244 215.20055653477056 213.18600363010944 1 0
S-adenosyl-L-homocysteine C14H20N6O5S 384.1215897865 385.1288662388306 383.1143133341694 1 0
Triiodothyronine (Liothyronine) C15H12I3NO4 650.79000388048 651.7972803328105 649.7827274281494 1 0
3 5-Diiodothyronine C15H13I2NO4 524.89337191272 525.9006483650505 523.8860954603895 1 0
cADP-Ribose C15H21N5O13P2 541.06110881034 542.0683852626705 540.0538323580095 1 0
S-adenosyl-L-methionine C15H22N6O5S 398.13723985098005 399.14451630331064 397.12996339864947 1 0
UDP-D-Glucose C15H24N2O17P2 566.05502037986 567.0622968321906 565.0477439275295 1 0
ADP-D-Glucose C16H25N5O15P2 589.0822381835 590.0895146358305 588.0749617311694 1 0
UDP-N-acetyl-glucosamine C17H27N3O17P2 607.08156948178 608.0888459341105 606.0742930294494 1 0
Folate C19H19N7O6 441.13968138155997 442.14695783389055 440.1324049292294 1 0
Androstenedione C19H26O2 286.19328008244 287.2005565347706 285.18600363010944 1 0
5-Methyl THF C20H25N7O6 459.186631575 460.19390802733056 458.1793551226694 1 0
Glutathione disulfide C20H32N6O12S2 612.15196452808 613.1592409804106 611.1446880757495 1 0
11a-Hydroxyprogesterone C21H30O2 314.2245802114 315.2318566637306 313.2173037590694 1 0
Tetrahydrocortisone C21H32O5 364.22497414218 365.23225059451056 363.2176976898494 1 0
Coenzyme A C21H36N7O16P3S 767.11520968064 768.1224861329705 766.1079332283094 1 0
Acetyl CoA C23H38N7O17P3S 809.1257743672201 810.1330508195506 808.1184979148895 1 0
Malonyl-CoA C24H38N7O19P3S 853.1156036114199 854.1228800637505 852.1083271590894 1 0
Propionyl CoA C24H40N7O17P3S 823.1414244317 824.1487008840305 822.1341479793695 1 0
Deoxycholic acid C24H40O4 392.292659778 393.29993623033056 391.2853833256694 1 0
Acetoacetyl-CoA C25H40N7O18P3S 851.1363390538 852.1436155061306 850.1290626014695 0 0
Succinyl-CoA C25H40N7O19P3S 867.1312536759 868.1385301282305 866.1239772235695 1 0
Methylmalonyl-CoA C25H40N7O19P3S 867.1312536759 868.1385301282305 866.1239772235695 0 0
Butyryl CoA C25H42N7O17P3S 837.15707449618 838.1643509485106 836.1497980438495 1 0
3-Hydroxybutyryl CoA C25H42N7O18P3S 853.1519891182801 854.1592655706106 852.1447126659496 1 0
Deoxycholylglycine C26H43NO5 449.31412350202 450.32139995435057 448.3068470496894 1 0
HMG-CoA C27H44N7O20P3S 911.15746842696 912.1647448792905 910.1501919746295 0 0
Cholesteryl sulfate C27H46O4S 466.31168197144 467.3189584237706 465.3044055191094 1 0
Glycine C2H5NO2 75.03202841059999 76.03930486293056 74.02475195826942 1 0
Methylguanidine C2H7N3 73.06399724128 74.07127369361058 72.05672078894943 1 0
Taurine C2H7NO3S 125.01466509718 126.02194154951057 124.00738864484943 1 0
Hematoporphyrin C34H38N4O6 598.27913497852 599.2864114308505 597.2718585261895 1 0
Pyruvate C3H4O3 88.01604399525999 89.02332044759056 87.00876754292942 1 0
Phosphoenolpyruvate C3H5O6P 167.9823744038 168.98965085613057 166.97509795146945 0 0
Phosphohydroxypyruvate C3H5O7P 183.9772890259 184.98456547823056 182.97001257356945 0 0
Lactate C3H6O3 90.03169405974 91.03897051207058 89.02441760740943 1 0
Glycerate C3H6O4 106.02660868184 107.03388513417057 105.01933222950943 1 0
Guanidinoacetate C3H7N3O2 117.05382648548 118.06110293781057 116.04655003314943 0 0
Beta-alanine C3H7NO2 89.04767847508 90.05495492741058 88.04040202274943 1 0
Alanine C3H7NO2 89.04767847508 90.05495492741058 88.04040202274943 1 0
Sarcosine C3H7NO2 89.04767847508 90.05495492741058 88.04040202274943 1 0
Cysteine C3H7NO2S 121.01975047508 122.02702692741057 120.01247402274943 1 0
Serine C3H7NO3 105.04259309718 106.04986954951057 104.03531664484943 1 0
Dihydroxyacetone phosphate C3H7O6P 169.99802446828002 171.00530092061058 168.99074801594946 1 0
D-Glyceraldehyde-3-phosphate C3H7O6P 169.99802446828002 171.00530092061058 168.99074801594946 1 0
3-Phosphoglycerate C3H7O7P 185.99293909038002 187.00021554271058 184.98566263804946 0 0
2-Phosphoglycerate C3H7O7P 185.99293909038002 187.00021554271058 184.98566263804946 0 0
3-Phosphoserine C3H8NO6P 185.00892350572 186.01619995805055 184.00164705338943 0 0
2 3-Bisphosphoglycerate C3H8O10P2 265.95926949892 266.96654595125057 264.9519930465894 1 0
Trimethylamine oxide C3H9NO 75.06841391746 76.07569036979058 74.06113746512943 1 0
DL-a-Glycerophosphate C3H9O6P 172.01367453276 173.02095098509056 171.00639808042945 1 0
Creatine Phosphate C4H10N3O5P 211.0358069585 212.04308341083055 210.02853050616943 1 0
Uracil C4H4N2O2 112.02727738355999 113.03455383589056 111.02000093122942 1 0
Maleic acid C4H4O4 116.01095861735999 117.01823506969056 115.00368216502942 1 0
Fumarate C4H4O4 116.01095861735999 117.01823506969056 115.00368216502942 1 0
Oxaloacetate C4H4O5 132.00587323946002 133.01314969179057 130.99859678712946 1 0
Cytosine C4H5N3O 111.0432617989 112.05053825123058 110.03598534656943 0 0
2 4-Diamino-6-hydroxypyrimidine C4H6N4O 126.05416083634 127.06143728867058 125.04688438400943 1 0
Succinic acid semialdehyde C4H6O3 102.03169405974 103.03897051207058 101.02441760740943 1 0
2-Oxobutanoate C4H6O3 102.03169405974 103.03897051207058 101.02441760740943 1 0
Acetoacetate C4H6O3 102.03169405974 103.03897051207058 101.02441760740943 0 0
Succinate C4H6O4 118.02660868184 119.03388513417057 117.01933222950943 1 0
Diglycolic acid C4H6O5 134.02152330394 135.02879975627056 133.01424685160944 1 0
Malate C4H6O5 134.02152330394 135.02879975627056 133.01424685160944 1 0
Acetyl glycine C4H7NO3 117.04259309718 118.04986954951057 116.03531664484943 1 0
2-amino-3-ketobutyric acid C4H7NO3 117.04259309718 118.04986954951057 116.03531664484943 0 0
Aspartate C4H7NO4 133.03750771928 134.04478417161056 132.03023126694944 1 0
Gly-Gly C4H8N2O3 132.05349213462 133.06076858695056 131.04621568228944 1 0
Asparagine C4H8N2O3 132.05349213462 133.06076858695056 131.04621568228944 1 0
Allantoate C4H8N4O4 176.05455476711998 177.06183121945054 175.04727831478942 1 0
3-Hydroxybutyric acid C4H8O3 104.04734412421999 105.05462057655056 103.04006767188942 1 0
Threonic acid C4H8O5 136.03717336841999 137.04444982075054 135.02989691608943 1 0
Creatine C4H9N3O2 131.06947654996 132.07675300229056 130.06220009762944 1 0
gamma-amino butyrate C4H9NO2 103.06332853956 104.07060499189058 102.05605208722943 1 0
4-Aminobutyrate C4H9NO2 103.06332853956 104.07060499189058 102.05605208722943 1 0
Dimethylglycine C4H9NO2 103.06332853956 104.07060499189058 102.05605208722943 1 0
Homocysteine C4H9NO2S 135.03540053956002 136.04267699189057 134.02812408722946 1 0
Homoserine C4H9NO3 119.05824316166002 120.06551961399059 118.05096670932944 1 0
Threonine C4H9NO3 119.05824316166002 120.06551961399059 118.05096670932944 1 0
Homocysteic acid C4H9NO5S 183.02014440586 184.02742085819057 182.01286795352945 1 0
Glutamine C5H10N2O3 146.06914219909999 147.07641865143054 145.06186574676943 1 0
2-Hydroxy-3-methylbutyric acid C5H10O3 118.0629941887 119.07027064103058 117.05571773636943 1 0
Lyxose C5H10O5 150.0528234329 151.06009988523056 149.04554698056944 1 0
Betaine aldehyde C5H11NO 101.08406398194 102.09134043427058 100.07678752960943 1 0
Valine C5H11NO2 117.07897860404 118.08625505637058 116.07170215170943 1 0
Betaine C5H11NO2 117.07897860404 118.08625505637058 116.07170215170943 1 0
Methionine C5H11NO2S 149.05105060404 150.05832705637056 148.04377415170944 1 0
Deoxyribose phosphate C5H11O7P 214.02423921934 215.03151567167055 213.01696276700943 1 0
Ribose phosphate C5H11O8P 230.01915384144 231.02643029377055 229.01187738910943 1 0
Ribulose-5-phosphate C5H11O8P 230.01915384144 231.02643029377055 229.01187738910943 0 0
Xylose-5-phosphate C5H11O8P 230.01915384144 231.02643029377055 229.01187738910943 0 0
Ornithine C5H12N2O2 132.08987764148 133.09715409381056 131.08260118914944 1 0
Ribitol C5H12O5 152.06847349738 153.07574994971057 151.06119704504945 1 0
Phosphoribosyl pyrophosphate C5H13O14P3 389.95181465852 390.9590911108506 388.9445382061894 0 0
Phosphocholine C5H14NO4P 183.06604445496 184.07332090729057 182.05876800262945 1 0
Orotate C5H4N2O4 156.01710662776 157.02438308009056 155.00983017542944 0 0
Hypoxanthine C5H4N4O 136.03851077186 137.04578722419055 135.03123431952943 1 0
Xanthine C5H4N4O2 152.03342539396 153.04070184629055 151.02614894162943 1 0
Adenine C5H5N5 135.05449518720002 136.06177163953058 134.04721873486946 1 0
Guanine C5H5N5O 151.04940980930002 152.05668626163057 150.04213335696946 1 0
2-hydroxy pyridine C5H5NO 95.03711378850001 96.04439024083058 94.02983733616944 1 0
Imidozoleacetic acid C5H6N2O2 126.04292744803999 127.05020390037056 125.03565099570942 1 0
Thymine C5H6N2O2 126.04292744803999 127.05020390037056 125.03565099570942 0 0
Dihydroorotate C5H6N2O4 158.03275669223999 159.04003314457054 157.02548023990943 0 0
Itaconic acid C5H6O4 130.02660868184 131.03388513417056 129.01933222950944 1 0
FAPy-adenine C5H7N5O 153.06505987378 154.07233632611056 152.05778342144944 1 0
Pyrroline-5-carboxylic acid C5H7NO2 113.04767847508 114.05495492741058 112.04040202274943 0 0
Pyroglutamate C5H7NO3 129.04259309718 130.04986954951056 128.03531664484944 1 0
N-carbomoyl-L-aspartate C5H8N2O5 176.04332137882 177.05059783115055 175.03604492648944 1 0
Methylcrotonic acid C5H8O2 100.05242950211999 101.05970595445056 99.04515304978942 1 0
Levulinic Acid C5H8O3 116.04734412421999 117.05462057655056 115.04006767188942 1 0
2-Ketoisovalerate C5H8O3 116.04734412421999 117.05462057655056 115.04006767188942 1 0
Ethylmalonic acid C5H8O4 132.04225874632 133.04953519865055 131.03498229398943 1 0
2-Hydroxyglutarate C5H8O5 148.03717336841999 149.04444982075054 147.02989691608943 1 0
Ribonolactone C5H8O5 148.03717336841999 149.04444982075054 147.02989691608943 1 0
Citramalic acid C5H8O5 148.03717336841999 149.04444982075054 147.02989691608943 1 0
Guanidinosuccinic acid C5H9N3O4 175.05930579416 176.06658224649055 174.05202934182944 1 0
Proline C5H9NO2 115.06332853956 116.07060499189058 114.05605208722943 1 0
Hydroxyproline C5H9NO3 131.05824316166002 132.06551961399057 130.05096670932946 1 0
o-acetyl-L-serine C5H9NO4 147.05315778376 148.06043423609057 146.04588133142946 1 0
Glutamate C5H9NO4 147.05315778376 148.06043423609057 146.04588133142946 1 0
3-Methyl-2-oxovaleric acid C6H10O3 130.0629941887 131.07027064103056 129.05571773636944 1 0
2 2-dimethylsuccinic acid C6H10O4 146.0579088108 147.06518526313056 145.05063235846944 1 0
Glucuronic acid C6H10O7 194.0426526771 195.04992912943055 193.03537622476944 1 0
Galactaric acid C6H10O8 210.0375672992 211.04484375153055 209.03029084686943 1 0
Histidinol C6H11N3O 141.09021199234002 142.09748844467057 140.08293554000946 1 0
Pipecolic acid C6H11NO2 129.07897860404 130.08625505637056 128.07170215170945 1 0
Cystine C6H12N2O4S2 240.02385088568 241.03112733801055 239.01657443334943 1 0
Leucic acid C6H12O3 132.07864425318 133.08592070551055 131.07136780084943 1 0
Mevalonic acid C6H12O4 148.07355887527999 149.08083532761054 147.06628242294943 1 0
Inositol C6H12O6 180.06338811948 181.07066457181057 179.05611166714945 1 0
Citrulline C6H13N3O3 175.09569130102 176.10296775335055 174.08841484868944 0 0
Leucine C6H13NO2 131.09462866852002 132.10190512085057 130.08735221618946 1 0
Isoleucine C6H13NO2 131.09462866852002 132.10190512085057 130.08735221618946 1 0
Glucosamine C6H13NO5 179.07937253482 180.08664898715057 178.07209608248945 1 0
6-Phosphogluconate C6H13O10P 276.02463315012 277.0319096024506 275.0173566977894 0 0
Glucose-6-phosphate C6H13O9P 260.02971852802 261.0369949803506 259.0224420756894 1 0
Fructose-6-phosphate C6H13O9P 260.02971852802 261.0369949803506 259.0224420756894 1 0
Glucose-1-phosphate C6H13O9P 260.02971852802 261.0369949803506 259.0224420756894 1 0
Mannose-6-phosphate C6H13O9P 260.02971852802 261.0369949803506 259.0224420756894 0 0
Fructose-1-phosphate C6H13O9P 260.02971852802 261.0369949803506 259.0224420756894 0 0
Lysine C6H14N2O2 146.10552770596001 147.11280415829057 145.09825125362946 1 0
5-Hydroxylysine C6H14N2O3 162.10044232806 163.10771878039057 161.09316587572945 1 0
Arginine C6H14N4O2 174.11167571636 175.11895216869056 173.10439926402944 1 0
Fructose-1 6-bisphosphate C6H14O12P2 339.99604893656004 341.00332538889063 338.98877248422946 1 0
Sorbitol C6H14O6 182.07903818396 183.08631463629055 181.07176173162944 1 0
Galactitol C6H14O6 182.07903818396 183.08631463629055 181.07176173162944 0 0
Pterin C6H5N5O 163.04940980930002 164.05668626163057 162.04213335696946 1 0
Nicotinate C6H5NO2 123.0320284106 124.03930486293058 122.02475195826943 1 0
Aconitate C6H6O6 174.01643792604 175.02371437837056 173.00916147370944 1 0
1-Methylimidazole acetic acid C6H8N2O2 140.05857751252 141.06585396485056 139.05130106018945 1 0
Oxoadipic acid C6H8O5 160.03717336841999 161.04444982075054 159.02989691608943 1 0
Ascorbic acid C6H8O6 176.03208799051998 177.03936444285054 175.02481153818943 1 0
Isocitrate C6H8O7 192.02700261261998 193.03427906495054 191.01972616028942 1 0
Citrate C6H8O7 192.02700261261998 193.03427906495054 191.01972616028942 1 0
Hisidine C6H9N3O2 155.06947654996 156.07675300229056 154.06220009762944 1 0
N-Acetylaspartate C6H9NO5 175.04807240586 176.05534885819057 174.04079595352945 1 0
Shikimate C7H10O5 174.0528234329 175.06009988523056 173.04554698056944 1 0
1-Methylhistidine C7H11N3O2 169.08512661444001 170.09240306677057 168.07785016210946 1 0
Acetyl proline C7H11NO3 157.07389322614 158.08116967847056 156.06661677380944 1 0
N-acetyl-glutamine C7H12N2O4 188.07970688568 189.08698333801055 187.07243043334944 0 0
Isovalerylglycine C7H13NO3 159.08954329062 160.09681974295057 158.08226683828946 1 0
Acetyl-Methionine C7H13NO3S 191.06161529062 192.06889174295057 190.05433883828945 1 0
Theanine C7H14N2O3 174.10044232806 175.10771878039057 173.09316587572945 1 0
Diaminopimelic acid C7H14N2O4 190.09535695016 191.10263340249057 189.08808049782945 1 0
Cystathionine C7H14N2O4S 222.06742895016 223.07470540249057 221.06015249782945 1 0
Carnitine C7H15NO3 161.1051933551 162.11246980743056 160.09791690276944 1 0
Quinolinate C7H5NO4 167.02185765480002 168.02913410713057 166.01458120246946 1 0
2 3-dihydroxybenzoic acid C7H6O4 154.02660868184 155.03388513417056 153.01933222950944 1 0
Salicylamide C7H7NO2 137.04767847508 138.05495492741056 136.04040202274945 1 0
m-aminobenzoic acid C7H7NO2 137.04767847508 138.05495492741056 136.04040202274945 1 0
2-Furoyl glycine C7H7NO4 169.03750771928 170.04478417161056 168.03023126694944 1 0
Methylnicotinamide C7H8N2O 136.06366289042 137.07093934275056 135.05638643808945 1 0
1 3-Dimethyluric acid C7H8N4O3 196.05964014501998 197.06691659735054 195.05236369268943 1 0
Cresol C7H8O 108.05751488002 109.06479133235057 107.05023842768942 1 0
4-Methylcatechol C7H8O2 124.05242950211999 125.05970595445056 123.04515304978942 1 0
1 6-Dimethylaminopurine C7H9N5 163.08579531616 164.09307176849055 162.07851886382943 1 0
Pyridoxine C8H11NO3 169.07389322614 170.08116967847056 168.06661677380944 1 0
Pyridoxamine 5-phosphate C8H13N2O5P 248.05620805002 249.06348450235055 247.04893159768943 1 0
Acetyl leucine C8H15NO3 173.1051933551 174.11246980743056 172.09791690276944 1 0
Acetyllysine C8H16N2O3 188.11609239254 189.12336884487055 187.10881594020944 1 0
Glycine-L-leucine C8H16N2O3 188.11609239254 189.12336884487055 187.10881594020944 1 0
N6-Acetyl-L-lysine C8H16N2O3 188.11609239254 189.12336884487055 187.10881594020944 1 0
Acetyl-arginine C8H16N4O3 216.12224040293998 217.12951685527054 215.11496395060942 1 0
Hydroxyoctanoic acid C8H16O3 160.10994438214 161.11722083447054 159.10266792980943 1 0
NG-dimethyl-L-arginine C8H18N4O2 202.14297584532 203.15025229765055 201.13569939298944 1 0
Indole C8H7N 117.05784923088001 118.06512568321058 116.05057277854944 1 0
Indoxyl sulfate C8H7NO4S 213.00957971928 214.01685617161056 212.00230326694944 1 0
4-Hydroxy-3-methylbenzoic acid C8H8O3 152.04734412422 153.05462057655055 151.04006767188943 1 0
Hydroxyphenylacetic acid C8H8O3 152.04734412422 153.05462057655055 151.04006767188943 1 0
Methoxy-hydroxybenzoic acid C8H8O4 168.04225874632 169.04953519865055 167.03498229398943 1 0
Dihydroxybenzeneacetic acid C8H8O4 168.04225874632 169.04953519865055 167.03498229398943 1 0
Hydroxymandelic acid C8H8O4 168.04225874632 169.04953519865055 167.03498229398943 1 0
2-phenylglycine C8H9NO2 151.06332853956002 152.07060499189058 150.05605208722946 1 0
Pyridoxic acid C8H9NO4 183.05315778376 184.06043423609057 182.04588133142946 1 0
3-Indo-L-tyrosine C9H10INO3 306.97052519389996 307.97780164623055 305.9632487415694 1 0
Methylphenyllactate C9H10O2 150.0680795666 151.07535601893056 149.06080311426945 1 0
Phenyllactic acid C9H10O3 166.0629941887 167.07027064103056 165.05571773636944 1 0
Homovanillic acid C9H10O4 182.0579088108 183.06518526313056 181.05063235846944 1 0
Syringic acid C9H10O5 198.0528234329 199.06009988523056 197.04554698056944 1 0
Vanillylmandelic acid C9H10O5 198.0528234329 199.06009988523056 197.04554698056944 1 0
Phenylalanine C9H11NO2 165.07897860404 166.08625505637056 164.07170215170945 1 0
Tyrosine C9H11NO3 181.07389322614 182.08116967847056 180.06661677380944 1 0
Uridine C9H12N2O6 244.06953612988002 245.07681258221058 243.06225967754946 1 0
Cytidine C9H13N3O5 243.08552054522 244.09279699755055 242.07824409288943 1 0
Phenylpropanolamine C9H13NO 151.09971404642 152.10699049875055 150.09243759408943 1 0
Epinephrine C9H13NO3 183.08954329061999 184.09681974295054 182.08226683828943 1 0
5-Aminoimidazole-4-carboxamide ribonucleoside (AICAr) C9H14N4O5 258.09641958266 259.1036960349906 257.08914313032943 1 0
5-Aminoimidazole-4-carboxamide ribonucleotide C9H15N4O8P 338.06274999119995 339.07002644353054 337.05547353886936 1 0
Pantothenate C9H17NO5 219.11067266378 220.11794911611057 218.10339621144945 1 0
Cinnamic acid C9H8O2 148.05242950212 149.05970595445055 147.04515304978943 1 0
Phenyl-pyruvate C9H8O3 164.04734412422 165.05462057655055 163.04006767188943 1 0
p-coumaric acid C9H8O3 164.04734412422 165.05462057655055 163.04006767188943 1 0
Hydroxyphenyl pyruvate C9H8O4 180.04225874632 181.04953519865055 179.03498229398943 1 0
Hippuric acid C9H9NO3 179.05824316166 180.06551961399055 178.05096670932943 1 0
3-Hydroxyhippuric acid C9H9NO4 195.05315778375999 196.06043423609054 194.04588133142943 1 0
Carbamoyl phosphate CH4NO5P 140.98270875466 141.98998520699055 139.97543230232944 0 0
Pyrophosphate P2H4O7 177.94322550366 178.95050195599055 176.93594905132943 1 0
(�)-Lipoic acid C8H14O2S2 206.04352369556 207.05080014789056 205.03624724322944 1 0

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