introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycochenodeoxycholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES: C[C@H](CCC([O-])=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
Topological polar surface area: 110.0
XLogP: 4.9
The molecule is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid.
IUPAC name: 2-hydroxy-3-(1H-imidazol-5-yl)propanoate
SMILES: O=C([O-])C(O)Cc1cnc[nH]1
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1
Topological polar surface area: 89.0
XLogP: 0.0
The molecule is an acyl-CoA oxoanion that is the pentaanion of trans-2-dodecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-dodecenedioyl-CoA.
IUPAC name: (E)-12-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-12-oxododec-10-enoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)/C=C/CCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b12-10+/t21-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 440.0
XLogP: -2.0
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-trans-4-hydroxyretinoic acid.
IUPAC name: (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1O
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+
Topological polar surface area: 60.4
XLogP: 5.1
The molecule is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin.
IUPAC name: 3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-olate
SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/p-1
Topological polar surface area: 97.7
XLogP: 3.4
The molecule is conjugate base of nocardicin E. It is a conjugate base of a nocardicin E. It is a conjugate acid of a nocardicin E(2-).
IUPAC name: (2R)-2-[(3S)-3-[[(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetate
SMILES: O=C(O)[C@@H](c1ccc(O)cc1)N1C[C@H](N=C(O)/C(=N\O)c2ccc([O-])cc2)C1=O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][/C][=Branch1][Ring1][=N][\O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Ring1][P][=O]
InChI: InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-1/b21-15-/t14-,16+/m0/s1
Topological polar surface area: 163.0
XLogP: 2.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide.
IUPAC name: [(2R,3S,4R,5R)-5-[(Z)-[[5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][N][=C][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 330.0
XLogP: -7.4
The molecule is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.
IUPAC name: (3S,7R,14S)-14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
SMILES: COc1cc2c(c3oc(=O)c4c(c13)[C@@H](O)CC4=O)[C@@H]1C=CO[C@@H]1O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Ring1][O][=Ring1][#Branch1][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1][=O][C@@H1][C][=C][O][C@@H1][Ring1][Branch1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1
Topological polar surface area: 91.3
XLogP: 0.5
The molecule is a limonoid, a lactone, a monocarboxylic acid, an organic heterobicyclic compound and a member of furans. It has a role as a metabolite. It derives from a limonin. It is a conjugate acid of a deoxylimonoate.
IUPAC name: 2-[(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxo-3,4,7,7a-tetrahydrofuro[3,2-c]pyran-3-yl]acetic acid
SMILES: CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=O)O
SELFIES: [C][C][=C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C@][Ring1][N][Branch1][C][C][C][C][C@@H1][Ring1][P][C@@][C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1
Topological polar surface area: 112.0
XLogP: 1.8
The molecule is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has a role as a plant metabolite. It is a lactol and an iridoid monoterpenoid.
IUPAC name: (1R,4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILES: CC1=CO[C@@H](O)[C@H]2[C@@H]1CC[C@@H]2C
SELFIES: [C][C][=C][O][C@@H1][Branch1][C][O][C@H1][C@@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][Branch1][C]
InChI: InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1
Topological polar surface area: 29.5
XLogP: 1.9
The molecule is a succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It contains a sumatriptan(1+).
IUPAC name: butanedioic acid;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O
SELFIES: [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
Topological polar surface area: 148.0
The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 2' and 6', a methoxy group at position 5' and an amino group at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavone, a substituted aniline and a methoxyisoflavone. It derives from an isoflavone.
IUPAC name: 3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
SMILES: COc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc(O)cc(O)c3c2=O)c1CC=C(C)C
SELFIES: [C][O][C][=C][Branch1][C][N][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3
Topological polar surface area: 122.0
XLogP: 5.8
The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as linoleoyl. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 36:3(1-). It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol.
IUPAC name: [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,20-18-/t37-,40?,41-,42+,43-,44-,45?/m1/s1
Topological polar surface area: 212.0
XLogP: 10.7
The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It derives from a glutaric acid.
IUPAC name: 3-methylpentanedioic acid
SMILES: CC(CC(=O)O)CC(=O)O
SELFIES: [C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
Topological polar surface area: 74.6
XLogP: 0.1
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H89N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(47)43(49)44-39(37-53-54(50,51)52-36-35-45(4,5)6)42(48)40(46)33-30-27-24-22-21-23-26-29-32-38(2)3/h38-42,46-48H,7-37H2,1-6H3,(H-,44,49,50,51)/t39-,40+,41?,42-/m0/s1
Topological polar surface area: 148.0
XLogP: 12.8
The molecule is a member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is a member of isoxazoles, a carbamate ester, a member of monochlorobenzenes, an organic sulfide and a monocarboxylic acid.
IUPAC name: 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
SMILES: Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1N=C(O)OC(C)c1ccccc1Cl
SELFIES: [C][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][S][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][=C][Ring2][Ring1][C][N][=C][Branch1][C][O][O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
InChI: InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
Topological polar surface area: 127.0
XLogP: 4.5
The molecule is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18S-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.
IUPAC name: (5S,6E,8Z,11Z,14Z,16E,18S)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid
SMILES: CC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
SELFIES: [C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19+/m0/s1
Topological polar surface area: 87.0
XLogP: 3.6
The molecule is a butanamide having a guanidino group at the 4-position. It is a member of guanidines and a member of butanamides. It is a conjugate base of a 4-guanidiniumylbutanamide(1+).
IUPAC name: 4-(diaminomethylideneamino)butanamide
SMILES: N=C(O)CCCNC(=N)N
SELFIES: [N][=C][Branch1][C][O][C][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)
Topological polar surface area: 108.0
XLogP: -2.1
The molecule is a formate ester resulting from the formal condensation of the E-enol tautomer of 2,6-dimethylhept-5-enal with formic acid. It is a formate ester and an olefinic compound.
IUPAC name: [(1E)-2,6-dimethylhepta-1,5-dienyl] formate
SMILES: CC(C)=CCC/C(C)=C/OC=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/O][C][=O]
InChI: InChI=1S/C10H16O2/c1-9(2)5-4-6-10(3)7-12-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
Topological polar surface area: 26.3
XLogP: 3.3
The molecule is the organic chloride salt of cetyltrimethylammonium. It has a role as a surfactant. It is a quaternary ammonium salt and an organic chloride salt. It contains a cetyltrimethylammonium ion.
IUPAC name: hexadecyl(trimethyl)azanium;chloride
SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[Cl-1]
InChI: InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-octadecenoyl respectively. It derives from a cis-vaccenic acid.
IUPAC name: [(2R)-3-octadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,42H,6-16,18,20-41H2,1-5H3/b19-17-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.7
The molecule is a diol that is hepta-4,6-diene-2,3-diol substituted by a 3-methylpyridin-2-yl group at position 7 (the 2R,3S,4E,6E stereoisomer). It is isolated from the culture broth of Kitasatospora sp. IFM10917 and exhibits cytotoxicity against human colon carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyridines, a diol and a secondary alcohol.
IUPAC name: (2R,3S,4E,6E)-7-(3-methylpyridin-2-yl)hepta-4,6-diene-2,3-diol
SMILES: Cc1cccnc1/C=C/C=C/[C@H](O)[C@@H](C)O
SELFIES: [C][C][=C][C][=C][N][=C][Ring1][=Branch1][/C][=C][/C][=C][/C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C13H17NO2/c1-10-6-5-9-14-12(10)7-3-4-8-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,8-4+/t11-,13+/m1/s1
Topological polar surface area: 53.4
XLogP: 1.4
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoic acid
SMILES: CC(C(=O)O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1
Topological polar surface area: 98.0
XLogP: 5.2
The molecule is the dicarboxylic acid dianion formed from (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid by proton loss from both carboxy groups; major species present at pH 7.3. It is a conjugate base of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid.
IUPAC name: (2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate
SMILES: O=C([O-])C1=N[C@H](C(=O)[O-])C[C@H](O)C1
SELFIES: [O][=C][Branch1][C][O-1][C][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@H1][Branch1][C][O][C][Ring1][#Branch2]
InChI: InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1
Topological polar surface area: 113.0
XLogP: 0.1
The molecule is a steroid glucosiduronic acid comprising 11alpha-hydroxyprogesterone having a beta-Dglucosiduronic acid residue attached to the 11-hydroxy group via a glycosidic linkage. It derives from an 11alpha-hydroxyprogesterone.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]
InChI: InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1
Topological polar surface area: 151.0
XLogP: 1.0
The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1
Topological polar surface area: 228.0
XLogP: 9.1