Metabolites
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Pemetrexed, Inhibitor of dihydrofolate reductase;Inhibitor of phosphoribosylglycinamide formyltransferase; phosphoribosylglycinamide synthetase; phosphoribosylaminoimidazole synthetase;Inhibitor of thymidylate synthetaseCas#: 137281-23-3 Compound CID: 135410875Formula: C20H21N5O6 Molecular Weight: 427.41IUPAC Name: (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acidSMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)OInChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-NInChI: InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1Synonyms: GTPL5443 | N-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid...
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Pralatrexate, Dihydrofolate reductase inhibitorCas#: 146464-95-1 Compound CID: 148121Formula: C23H23N7O5 Molecular Weight: 477.47IUPAC Name: (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acidSMILES: C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)OInChIKey: OGSBUKJUDHAQEA-WMCAAGNKSA-NInChI: InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1Synonyms: (2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid | CHEBI:39196 | (2S)-2-((4-...
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N-Oleoylethanolamine, Agonist of GPR119;Agonist of GPR55;Agonist of Peroxisome proliferator-activated receptor-αCas#: 111-58-0 Compound CID: 5283454Formula: C20H39NO2 Molecular Weight: 325.529IUPAC Name: (Z)-N-(2-hydroxyethyl)octadec-9-enamideSMILES: CCCCCCCCC=CCCCCCCCC(=O)NCCOInChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-NInChI: InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-Synonyms: OEA | (Z)-N-(2-hydroxyethyl)octadec-9-enamide;Oleoylethanolamide | AKOS015839895 | BDBM29080 | N-Oleoyl-2-aminoethano...
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Raltitrexed, Thymidylate synthase inhibitorCas#: 112887-68-0 Compound CID: 135400182Formula: C21H22N4O6S Molecular Weight: 458.49IUPAC Name: (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acidSMILES: CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-NInChI: InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1Synonyms: N-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)carbonyl]-L-glutamic acid | RALTI...
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8(S)-HETE, Agonist of Peroxisome proliferator-activated receptor-αCas#: 98462-03-4 Compound CID: 5283154Formula: C20H32O3 Molecular Weight: 320.47IUPAC Name: (5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acidSMILES: CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)OInChIKey: NLUNAYAEIJYXRB-VYOQERLCSA-NInChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1Synonyms: NLUNAYAEIJYXRB-VYOQERLCSA-N | 8(S)-HETE | 8(S)-hydroxy-5(Z),9(E),11(Z),14(Z)-eicosatetraenoic acid | 8(S-hydroxy-(5Z,...
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5,8,11,14-Eicosatetraynoic acid, Agonist of Peroxisome proliferator-activated receptor-αCas#: 1191-85-1 Compound CID: 1780Formula: C20H24O2 Molecular Weight: 296.5IUPAC Name: icosa-5,8,11,14-tetraynoic acidSMILES: CCCCCC#CCC#CCC#CCC#CCCCC(=O)OInChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-NInChI: InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)Synonyms: Bio1_000150 | HMS3402I11 | Eicosatetraynoic acid | HMS1989I11 | HMS1361I11 | NCGC00021784-05 | MLS000069514 | NCGC000...
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phosphatidyl (3,5) inositol bisphosphate, Activator of TPC1;Activator of TPC2;Activator of TRPML1;Activator of TRPML2;Activator of TRPML3Cas#: 214282-36-7 Compound CID: 643961Formula:IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoateSMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC1[C@H](O)[C@H](OP(=O)(O)O)C([C@@H]([C@H]1O)OP(=O)(O)O)O)OInChIKey: UZMPYXSDDZXMAI-OHKKONBVSA-NInChI: InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,40+,41?/m1/s1Synonyms: CHEBI:82954 | 3,5-bis(dihydrogen phosphate) (9CI) | 1,2-diyl dihexadecanoate | DTXSID90349238 | phosphatidyl (3,5) in...
