introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D3(1-).
IUPAC name: (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3-oxocyclopentyl]hept-5-enoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O5/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/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1
Topological polar surface area: 94.8
XLogP: 2.0
The molecule is a member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms.
IUPAC name: methylurea
SMILES: CNC(=N)O
SELFIES: [C][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
Topological polar surface area: 55.1
XLogP: -1.4
The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-octadecenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h25-27,29,54H,4-24,28,30-53H2,1-3H3/b27-25-,29-26-/t54-/m1/s1
Topological polar surface area: 78.9
XLogP: 23.3
The molecule is an organofluorine compound that is racemic prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea. It has a role as an antiglaucoma drug, an antihypertensive agent, a prostaglandin receptor agonist, a female contraceptive drug and an abortifacient. It is a prostaglandins Falpha, a hydroxy monocarboxylic acid and a member of (trifluoromethyl)benzenes.
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
Topological polar surface area: 107.0
XLogP: 2.9
The molecule is an enolate anion resulting from the deprotonation of the enol group of andrastin B. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin B.
IUPAC name: (3S,5S,8S,9R,10S,13R,14R)-3-acetyloxy-10-(hydroxymethyl)-14-methoxycarbonyl-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthren-17-olate
SMILES: COC(=O)[C@@]12C(=O)C(C)=C([O-])[C@]1(C)C(C)=C[C@H]1[C@]3(CO)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C][=Branch1][C][=O][C@@][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O-1][C@][Ring1][Branch2][Branch1][C][C][C][Branch1][C][C][=C][C@H1][C@][Branch1][Ring1][C][O][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=C][C]
InChI: InChI=1S/C28H40O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13,18-20,29,31H,9-12,14H2,1-8H3/p-1/t18-,19-,20+,25+,26+,27+,28-/m1/s1
Topological polar surface area: 113.0
XLogP: 4.6
The molecule is conjugate base of L-2-aminoadipic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-2-aminoadipic acid. It is a conjugate acid of a L-2-aminoadipate(2-).
IUPAC name: (2S)-2-azaniumylhexanedioate
SMILES: N[C@@H](CCCC(=O)[O-])C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1
Topological polar surface area: 108.0
XLogP: -1.9
The molecule is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
IUPAC name: (3S,6S,9S,12S,18R,19R)-19-heptyl-3,6,18-trimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES: CCCCCCC[C@H]1OC(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)CN=C(O)[C@@H]1C
SELFIES: [C][C][C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Ring2][Ring2][C][C]
InChI: InChI=1S/C30H53N5O7/c1-9-10-11-12-13-14-23-19(6)26(37)31-16-24(36)35-25(18(4)5)29(40)34-22(15-17(2)3)28(39)32-20(7)27(38)33-21(8)30(41)42-23/h17-23,25H,9-16H2,1-8H3,(H,31,37)(H,32,39)(H,33,38)(H,34,40)(H,35,36)/t19-,20+,21+,22+,23-,25+/m1/s1
Topological polar surface area: 172.0
XLogP: 4.5
The molecule is a tripeptide composed of L-phenylalanine and two L-tryptophan units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tryptophan.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)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][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C31H31N5O4/c32-24(14-19-8-2-1-3-9-19)29(37)35-27(15-20-17-33-25-12-6-4-10-22(20)25)30(38)36-28(31(39)40)16-21-18-34-26-13-7-5-11-23(21)26/h1-13,17-18,24,27-28,33-34H,14-16,32H2,(H,35,37)(H,36,38)(H,39,40)/t24-,27-,28-/m0/s1
Topological polar surface area: 153.0
XLogP: 1.1
The molecule is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a plant metabolite and a member of jasmonates. It is a conjugate acid of a jasmonate(1-). It is an enantiomer of a (+)-jasmonic acid.
IUPAC name: 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
SMILES: CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
Topological polar surface area: 54.4
XLogP: 1.6
The molecule is a carbodiimide compound having an isopropyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent.
SMILES: CC(C)N=C=NC(C)C
SELFIES: [C][C][Branch1][C][C][N][=C][=N][C][Branch1][C][C][C]
InChI: InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3
Topological polar surface area: 24.7
XLogP: 2.6
The molecule is a galactotriose that is beta-D-galactofuranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by beta-D-galatopyranosyl residues.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R)-2-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@@H](O)[C@@H]2O[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][C@@H1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-5-7(22)9(24)11(26)17(31-5)30-3-4(21)14-15(13(28)16(29)33-14)34-18-12(27)10(25)8(23)6(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid. It has a role as a human metabolite. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formimidoyl-L-glutamic acid.
IUPAC name: (2S)-2-(aminomethylideneamino)pentanedioate
SMILES: N=CN[C@@H](CCC(=O)[O-])C(=O)[O-]
SELFIES: [N][=C][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1
Topological polar surface area: 119.0
XLogP: 0.2
The molecule is conjugate base of prostaglandin C1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin C1.
IUPAC name: 7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-2-en-1-yl]heptanoate
SMILES: CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1
Topological polar surface area: 77.4
XLogP: 4.7
The molecule is a monocarboxylic acid anion that is the conjugate base of (R)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-mecoprop. It is an enantiomer of a (S)-2-(4-chloro-2-methylphenoxy)propanoate.
IUPAC name: (2R)-2-(4-chloro-2-methylphenoxy)propanoate
SMILES: Cc1cc(Cl)ccc1O[C@H](C)C(=O)[O-]
SELFIES: [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1
Topological polar surface area: 49.4
XLogP: 3.8
The molecule is a (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a (3R)-3-hydroxy fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a (R)-3-hydroxypentanoic acid. It is an enantiomer of a (S)-3-hydroxypentanoate.
IUPAC name: (3R)-3-hydroxypentanoate
SMILES: CC[C@@H](O)CC(=O)[O-]
SELFIES: [C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1
Topological polar surface area: 60.4
XLogP: 0.6
The molecule is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin It has a role as a Daphnia magna metabolite, a mouse metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid and an androstanoid. It derives from a testosterone.
IUPAC name: (7R,8R,9S,10R,13S,14S,17S)-7,17-dihydroxy-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]([C@H](O)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.2
The molecule is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 5beta-hydroxy steroid, a tertiary alpha-hydroxy ketone and a phytoecdysteroid.
IUPAC name: (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1
Topological polar surface area: 159.0
XLogP: -0.3
The molecule is a member of the class of coumarins that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a phenyl group at position 4, methyl groups at positions 6, 6, 10 and 11 and a hydroxy group at position 12 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum brasiliense and Calophyllum soulattri, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of coumarins and a secondary alcohol.
IUPAC name: (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
SMILES: C[C@H]1[C@H](C)Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2[C@H]1O)OC(C)(C)C=C3
SELFIES: [C][C@H1][C@H1][Branch1][C][C][O][C][=C][C][=Branch2][Ring1][=C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][=N][=C][Ring1][P][C@H1][Ring2][Ring1][=Branch1][O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1
Topological polar surface area: 65.0
XLogP: 4.1
The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#30 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#30 and a (3R)-3,17-dihydroxymargaric acid. It is a conjugate acid of a bhos#30(1-).
IUPAC name: (3R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptadecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C23H44O7/c1-18-20(25)17-21(26)23(30-18)29-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19(24)16-22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)/t18-,19+,20+,21+,23+/m0/s1
Topological polar surface area: 116.0
XLogP: 4.6
The molecule is a tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 1. It is a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles and a member of cyclopropanes.
IUPAC name: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES: CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
SELFIES: [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
Topological polar surface area: 50.9
XLogP: 2.9
The molecule is a 2,3-dihydroxycinnamic acid. It has a role as an Escherichia coli metabolite. It derives from a trans-cinnamic acid. It is a conjugate acid of a 2,3-dihydroxy-trans-cinnamate.
IUPAC name: (E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1cccc(O)c1O
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+
Topological polar surface area: 77.8
XLogP: 1.2
The molecule is an organic sodium salt of lamellarin alpha 20-hydrogen sulfate. It is isolated from an unidentified ascidian (IIC-197) and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It contains a lamellarin alpha 20-sulfate(1-).
IUPAC name: sodium;[12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] sulfate
SMILES: COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1[O-].[Na+]
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][=N][O][C][=Branch1][C][=O][C][=Ring2][Ring1][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Ring2][Ring1][P][Ring1][=C][C][=C][Ring2][Ring2][#Branch1][O-1].[Na+1]
InChI: InChI=1S/C29H23NO11S.Na/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30;/h5-13,31H,1-4H3,(H,33,34,35);/q;+1/p-1
Topological polar surface area: 163.0
The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 2, 6, 7 and 4' respectively. It derives from an isoflavanone.
IUPAC name: 2,6,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1c2cc(O)c(O)cc2OC(O)C1c1ccc(O)cc1
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch1][C][O][C][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H
Topological polar surface area: 107.0
XLogP: 1.5
The molecule is a 3beta-hydroxy steroid that is stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a triol, a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a hydride of a stigmastane.
IUPAC name: (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][C][C@H1][Branch2][Ring2][#C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
Topological polar surface area: 60.7
XLogP: 7.8
The molecule is a fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 10:0. It is a conjugate base of a decanoic acid.
IUPAC name: decanoate
SMILES: CCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
Topological polar surface area: 40.1
XLogP: 4.7
The molecule is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin J2. It is a conjugate acid of a (S)-PGJ2-S-glutathione conjugate(2-).
IUPAC name: (Z)-7-[(1R,2R,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][P][S][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][=N][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch2][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1
Topological polar surface area: 259.0
XLogP: -1.1
The molecule is an octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B4, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18. It has a role as a metabolite. It derives from a leukotriene B4.
IUPAC name: (4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid
SMILES: O=C(O)CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1
Topological polar surface area: 115.0
XLogP: 1.5