introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a lipopeptide consisting of the methyl ester of a D-Phe-N-Me-L-Val-L-Ile-L-Phe-L-Ala hexapeptide, to the nitrogen of the D-phenylalanine residue of which is linked a C20 (icosanoyl) fatty-acyl chain. It is a major cell wall lipopeptide of Mycobacterium avium ssp. paratuberculosis (MAP), the causative agent of Johne's disease in cattle and other ruminants. It has a role as an antigen. It is a lipopeptide and a methyl ester.
IUPAC name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(icosanoylamino)-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILES: CCCCCCCCCCCCCCCCCCCC(O)=N[C@H](Cc1ccccc1)C(=O)N(C)[C@H](C(O)=N[C@H](C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](C)C(=O)OC)C(C)CC)C(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][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][Ring2][S][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][P][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C54H87N5O7/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-37-47(60)56-46(39-44-35-30-27-31-36-44)53(64)59(7)49(40(3)4)52(63)58-48(41(5)10-2)51(62)57-45(38-43-33-28-26-29-34-43)50(61)55-42(6)54(65)66-8/h26-31,33-36,40-42,45-46,48-49H,9-25,32,37-39H2,1-8H3,(H,55,61)(H,56,60)(H,57,62)(H,58,63)/t41?,42-,45-,46+,48-,49-/m0/s1
Topological polar surface area: 163.0
XLogP: 14.0
The molecule is a thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid zwitterion.
IUPAC name: thiomorpholine-3-carboxylic acid
SMILES: O=C(O)C1CSCCN1
SELFIES: [O][=C][Branch1][C][O][C][C][S][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
Topological polar surface area: 74.6
XLogP: -2.4
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C@@H1][C@@][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][N][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,27+,28+,29-,30-/m0/s1
Topological polar surface area: 74.6
XLogP: 6.2
The molecule is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glutamine It has a role as a human metabolite. It derives from a L-glutamic acid and a L-glutamine. It is a conjugate acid of a gamma-Glu-Gln(1-).
IUPAC name: (2S)-2-amino-5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1
Topological polar surface area: 173.0
XLogP: -4.9
The molecule is a 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonergic agonist and a serotonin uptake inhibitor. It is a member of indoles, a nitrile, a N-arylpiperazine, a N-alkylpiperazine, a member of 1-benzofurans and a monocarboxylic acid amide. It is a conjugate base of a vilazodone(1+).
IUPAC name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=N)O)cc5c4)CC3)c2c1
SELFIES: [N][#C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
Topological polar surface area: 102.0
XLogP: 4.0
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-triacontenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-triacontenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(E)-triacont-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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]
InChI: InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b31-30+/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 400.0
XLogP: 8.8
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a propanoate ester.
IUPAC name: [(8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate
SMILES: CCC(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@H](OC(C)=O)[C@@H](C)[C@H]1C)OCO3
SELFIES: [C][C][C][=Branch1][C][=O][O][C@H1][C][=C][C][=C][Branch2][Ring2][#C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Branch1][P][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C@H1][Ring2][Ring1][=N][C][O][C][O][Ring2][Ring1][=C]
InChI: InChI=1S/C28H34O10/c1-9-20(30)38-24-14(3)13(2)23(37-15(4)29)16-10-18(31-5)25(32-6)27(33-7)21(16)22-17(24)11-19-26(28(22)34-8)36-12-35-19/h10-11,13-14,23-24H,9,12H2,1-8H3/t13-,14+,23+,24+/m0/s1
Topological polar surface area: 108.0
XLogP: 4.5
The molecule is a 3-oxo Delta(4)-steroid that is pregn-4-en-3-one carrying two hydroxy substituents at positions 20 and 21. It has a role as a bacterial xenobiotic metabolite, an Escherichia coli metabolite and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It is a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.
IUPAC name: (8S,9S,10R,13S,14S,17S)-17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(O)CO
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C][Branch1][C][O][C][O]
InChI: InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1
Topological polar surface area: 57.5
XLogP: 3.1
The molecule is a member of furans and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
IUPAC name: (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILES: CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3
Topological polar surface area: 39.4
XLogP: 6.1
The molecule is a cis-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of (Z)-hex-2-enedioic acid. It is a cis-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-2,3-dehydroadipyl-CoA(5-).
IUPAC name: (Z)-6-[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]-6-oxohex-4-enoic 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\CCC(=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][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4-/t15-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.4
The molecule is a bromobisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups and the phenyl rings are substituted by bromo groups at positions 2, 2', 6 and 6'. It is a brominated flame retardant. It has a role as a flame retardant. It derives from a bisphenol A.
IUPAC name: 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol
SMILES: CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
InChI: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
Topological polar surface area: 40.5
XLogP: 6.8
The molecule is an organic heterotetracyclic compound that is isopimarane in which a hydrogen at position 2 of the 13-ethyl substituent has been replaced by a (sulfooxy) group, a double bond has been introduced at the 7-8 position, and the beta-methyl group at position 4 has been oxidised to the corrsponding carboxy group and coupled to position 6 to give a gamma-lactone. Isolated from an avendophytic fungus, Xylaria sp. YM 311647, obtained from Azadirachta indica, it shows potent inhibitory activity against C. albicans and Pyricularia oryzae. It has a role as an antifungal agent and a fungal metabolite. It is a diterpene, a gamma-lactone, an organic sulfate, an organic heterotetracyclic compound and an isopimarane diterpenoid.
IUPAC name: 2-[(1R,2S,5S,9R,12S,16R)-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl]ethyl hydrogen sulfate
SMILES: C[C@]1(CCOS(=O)(=O)O)CC[C@H]2C(=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C1
SELFIES: [C][C@][Branch1][N][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@H1][C][=Branch2][Ring1][#Branch2][=C][C@H1][O][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][C@@][Ring1][=N][Branch1][C][C][C@@H1][Ring1][N][Ring1][Branch2][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H30O6S/c1-18(9-10-25-27(22,23)24)8-5-14-13(12-18)11-15-16-19(14,2)6-4-7-20(16,3)17(21)26-15/h11,14-16H,4-10,12H2,1-3H3,(H,22,23,24)/t14-,15+,16+,18+,19+,20-/m0/s1
Topological polar surface area: 98.3
XLogP: 3.5
The molecule is conjugate base of dolichyl D-mannosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl D-mannosyl phosphate.
IUPAC name: [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=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][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/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31?/m1/s1
Topological polar surface area: 149.0
XLogP: 6.0
The molecule is a HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-HETE(1-).
IUPAC name: (5Z,8Z,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
SMILES: CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-beta-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions.
IUPAC name: (2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1
Topological polar surface area: 253.0
XLogP: -3.7
The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
IUPAC name: 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][#C][C][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2][O][=C][C][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1
Topological polar surface area: 196.0
XLogP: 0.7
The molecule is the alpha anomer of D-fructofuranuronic acid. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructuronate.
IUPAC name: (2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6+/m1/s1
Topological polar surface area: 127.0
XLogP: -2.0
The molecule is a polyalkyl-substituted tripyrrane dicarboxylic acid, a precursor of a porphyrin system. It is a tripyrrane and a dicarboxylic acid.
IUPAC name: 5-[[5-[(5-carboxy-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILES: CCc1c(Cc2[nH]c(Cc3[nH]c(C(=O)O)c(C)c3CC)c(CC)c2CC)[nH]c(C(=O)O)c1C
SELFIES: [C][C][C][=C][Branch2][Ring2][#Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][=Ring1][=Branch2][C][C][=C][Branch1][Ring1][C][C][C][=Ring2][Ring1][Ring1][C][C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=C][C]
InChI: InChI=1S/C26H35N3O4/c1-7-15-13(5)23(25(30)31)28-19(15)11-21-17(9-3)18(10-4)22(27-21)12-20-16(8-2)14(6)24(29-20)26(32)33/h27-29H,7-12H2,1-6H3,(H,30,31)(H,32,33)
Topological polar surface area: 122.0
XLogP: 5.9
The molecule is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 8 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)oxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc3c(c2)c(=O)oc2cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring1][=C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][=N][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C19H16O10/c20-7-1-3-10-9-4-2-8(6-11(9)18(26)28-12(10)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1
Topological polar surface area: 163.0
XLogP: 0.8
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid.
IUPAC name: (8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=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/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-25H2,1H3,(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 40.1
XLogP: 9.5
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 15-ketoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 15-ketoprostaglandin F1alpha.
IUPAC name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoate
SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,18+,19-/m1/s1
Topological polar surface area: 97.7
XLogP: 4.0
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent, an antimicrobial agent and a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester and a triol.
IUPAC name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-1-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@@H](C(C)C)[C@]2(CO)CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@@H]12)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]4O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@][Branch1][Ring1][C][O][C][C][C@@][Branch1][C][C][C@H1][C][=Branch1][#C][=C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][=C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C32H52O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22-,23+,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1
Topological polar surface area: 87.0
XLogP: 5.5
The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an olefinic compound, an organic peroxide, a prostaglandins H, a secondary alcohol and a bridged compound. It derives from a prostaglandin H2.
IUPAC name: 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(CO)CO)[C@@H]2C[C@H]1OO2
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch2][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O][C@@H1][C][C@H1][Ring2][Ring1][Ring1][O][O][Ring1][Branch1]
InChI: InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21-14-22(20)30-29-21)10-7-4-5-8-11-23(27)28-18(15-24)16-25/h4,7,12-13,17-22,24-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1
Topological polar surface area: 105.0
XLogP: 2.8