introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-3-methylglutaryl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxy-3-methylglutaryl-CoA(5-).
IUPAC name: (3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid
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@@](C)(O)CC(=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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1
Topological polar surface area: 447.0
XLogP: -6.6
The molecule is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, an acetate ester, an aromatic ether and a secondary amino compound.
IUPAC name: [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate
SMILES: CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][P][C]
InChI: InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3
Topological polar surface area: 67.8
XLogP: 2.7
The molecule is a tripeptide composed of L-phenylalanine, L-aspartic acid, and L-cysteine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-cysteine.
IUPAC name: (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CS)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H21N3O6S/c17-10(6-9-4-2-1-3-5-9)14(22)18-11(7-13(20)21)15(23)19-12(8-26)16(24)25/h1-5,10-12,26H,6-8,17H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1
Topological polar surface area: 160.0
XLogP: -2.9
The molecule is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha.
IUPAC name: 8-[(1R,2R,3S,5R)-2-[(Z)-6-carboxyhex-2-enyl]-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid
SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](CCC(=O)CCCCC(=O)O)[C@H](O)C[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch1][S][C][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@@H1][Ring1][P][O]
InChI: InChI=1S/C20H32O7/c21-14(7-5-6-10-20(26)27)11-12-16-15(17(22)13-18(16)23)8-3-1-2-4-9-19(24)25/h1,3,15-18,22-23H,2,4-13H2,(H,24,25)(H,26,27)/b3-1-/t15-,16-,17+,18-/m1/s1
Topological polar surface area: 132.0
XLogP: 0.9
The molecule is conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an imidazol-4-ylacetic acid.
IUPAC name: 2-(1H-imidazol-5-yl)acetate
SMILES: O=C([O-])Cc1cnc[nH]1
SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 68.8
XLogP: 0.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of WO2-molybdopterin cofactor. It is a conjugate base of a WO2-molybdopterin cofactor.
IUPAC name: [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl phosphate;dioxotungsten
SMILES: N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2.[O].[O].[W]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][C][S-1][=C][Branch1][C][S][C@@H1][Ring1][=C][N][Ring2][Ring1][Ring1].[OH0].[OH0].[W]
InChI: InChI=1S/C10H14N5O6PS2.2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/p-4/t2-,3+,9-;;;/m1.../s1
Topological polar surface area: 209.0
The molecule is a member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a lactam, an organofluorine compound and a dicarboxylic acid diamide.
IUPAC name: 2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILES: CC(C)(C(O)=NCC(F)(F)C(F)(F)F)C(O)=N[C@@H]1C(O)=Nc2ccccc2-c2ccccc21
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
InChI: InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
Topological polar surface area: 87.3
XLogP: 4.6
The molecule is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid. It derives from a butyryl-CoA and a gamma-aminobutyric acid. It is a conjugate acid of a 4-aminobutanoyl-CoA(3-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-aminobutanethioate
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)CCCN
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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][N]
InChI: InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 415.0
XLogP: -8.5
The molecule is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a Chaetomium metabolite and a chemokine receptor 5 antagonist. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.
IUPAC name: (2S)-3-[(2R,4Z)-4-[[(1S,2R,4aS,6R,8S,8aR)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid
SMILES: C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1/C(O)=C1\C(=O)[C@@H](C[C@](C)(O)C(=O)O)N=C1O
SELFIES: [C][/C][=C][Branch1][C][\C][C@@H1][C][=C][C@@H1][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Ring1][Branch2][C@@H1][Ring1][N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C@@H1][Branch1][=C][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][N][=C][Ring1][=N][O]
InChI: InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1
Topological polar surface area: 124.0
XLogP: 4.5
The molecule is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a tertiary alcohol and a taxane diterpenoid.
IUPAC name: [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate
SMILES: CC(=O)OC[C@H]1[C@H]2[C@H](O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][C@H1][C@H1][Branch1][C][O][C@][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][=C][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][O][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Ring2][Ring2][Ring2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1
Topological polar surface area: 186.0
XLogP: 1.4
The molecule is a copolymer of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-Darabinofuranosyl-(1->5)-alpha-D-arabinofuranoside and copovidone and comprised of N-(2-{[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl]oxy}octyl)-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide, vinyl alcohol and N-vinyl-2-pyrrolidone units. It contains a N-octyl-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide-functionalised copovidone group. It derives from a copovidone macromolecule and a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.
IUPAC name: 1,2-difluoroethanol;1-(1,2-difluoroethyl)pyrrolidin-2-one;N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-[8-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxyoctyl]pentanediamide
SMILES: O=C1CCCN1C(F)CF.OC(F)CF.OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OCCCCCCCCN=C(O)CCCC(O)=NCc5cn(C(F)CF)nn5)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][C][C][C][N][Ring1][Branch1][C][Branch1][C][F][C][F].[O][C][Branch1][C][F][C][F].[O][C][C@H1][O][C@@H1][Branch2][=Branch2][Branch2][O][C@@H1][C@@H1][Branch2][Branch2][#Branch1][O][C][C@H1][O][C@H1][Branch2][Branch1][Branch2][O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch1][O][C][C][C][C][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][Branch1][C][O][=N][C][C][=C][N][Branch1][#Branch1][C][Branch1][C][F][C][F][N][=N][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#C][O]
InChI: InChI=1S/C48H79F2N5O27.C6H9F2NO.C2H4F2O/c49-12-28(50)55-14-21(53-54-55)13-52-30(61)9-7-8-29(60)51-10-5-3-1-2-4-6-11-71-43-36(67)33(64)26(78-43)19-72-44-39(70)40(80-48-42(35(66)25(18-59)77-48)82-46-38(69)32(63)23(16-57)75-46)27(79-44)20-73-47-41(34(65)24(17-58)76-47)81-45-37(68)31(62)22(15-56)74-45;7-4-5(8)9-3-1-2-6(9)10;3-1-2(4)5/h14,22-28,31-48,56-59,62-70H,1-13,15-20H2,(H,51,60)(H,52,61);5H,1-4H2;2,5H,1H2/t22-,23-,24-,25-,26-,27-,28?,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-;;/m1../s1
Topological polar surface area: 503.0
The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.
IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
SMILES: COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
Topological polar surface area: 96.2
XLogP: 2.6
The molecule is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formimidoyl-L-aspartic acid.
IUPAC name: (2S)-2-(aminomethylideneamino)butanedioate
SMILES: N=CN[C@@H](CC(=O)[O-])C(=O)[O-]
SELFIES: [N][=C][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1
Topological polar surface area: 119.0
XLogP: -0.1
The molecule is a member of the class of xanthones that is methyl 2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a methyl group at position 6 and an oxo group at position 9 (the 1R,2R stereoisomer). It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, a member of xanthones, a methyl ester, a secondary alcohol and a tertiary alcohol.
IUPAC name: methyl (1R,2R)-1,2,8-trihydroxy-6-methyl-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
SMILES: COC(=O)[C@@]1(O)c2c(oc3cc(C)cc(O)c3c2=O)CC[C@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][C][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H16O7/c1-7-5-8(17)12-10(6-7)23-9-3-4-11(18)16(21,15(20)22-2)13(9)14(12)19/h5-6,11,17-18,21H,3-4H2,1-2H3/t11-,16+/m1/s1
Topological polar surface area: 113.0
XLogP: 1.5
The molecule is a cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3.
IUPAC name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R)-17,26-bis(6-aminopurin-9-yl)-9,18,27-trihydroxy-3,12,21-trioxido-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3lambda5,12lambda5,21lambda5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]-1H-purin-6-one
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)([O-])O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch2][Ring1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Branch1][Ring2][C@H1][Ring2][Branch1][#Branch1][O][C][=Ring2][Branch1][=N][NH1][Ring2][=Branch1][C]
InChI: InChI=1S/C30H36N15O19P3/c31-21-12-23(36-4-34-21)43(6-38-12)27-15(46)18-10(60-27)2-57-67(54,55)64-20-11(61-29(17(20)48)45-8-40-14-25(45)41-30(33)42-26(14)49)3-58-66(52,53)63-19-9(1-56-65(50,51)62-18)59-28(16(19)47)44-7-39-13-22(32)35-5-37-24(13)44/h4-11,15-20,27-29,46-48H,1-3H2,(H,50,51)(H,52,53)(H,54,55)(H2,31,34,36)(H2,32,35,37)(H3,33,41,42,49)/p-3/t9-,10-,11-,15-,16-,17-,18-,19-,20-,27-,28-,29-/m1/s1
Topological polar surface area: 489.0
XLogP: -8.7
The molecule is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a genistein 7-O-beta-D-glucoside.
IUPAC name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1
Topological polar surface area: 210.0
XLogP: 0.6
The molecule is a peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala.
IUPAC name: (2S,6R)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]-7-[[(1R)-1-carboxylatoethyl]amino]-7-oxoheptanoate
SMILES: C[C@H](N)C(O)=N[C@H](CCC([O-])=N[C@H](CCC[C@H](N)C(=O)O)C(O)=N[C@H](C)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][Branch1][C][C][C][Branch1][C][O-1][=N][C@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-1/t8-,9+,10-,11+,12+/m0/s1
Topological polar surface area: 263.0
XLogP: -5.2
The molecule is the organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl ditrans,polycis-undecaprenyl phosphate. Major microspecies at pH 7.3. It is a conjugate base of a D-mannosyl ditrans,polycis-undecaprenyl phosphate.
IUPAC name: [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1
Topological polar surface area: 149.0
XLogP: 16.8
The molecule is a long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 7-PAHSA.
IUPAC name: 7-hexadecanoyloxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-34(37)38-32(29-25-23-26-30-33(35)36)28-24-21-19-17-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/p-1
Topological polar surface area: 66.4
XLogP: 14.9
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid.
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 140.0
XLogP: 3.5