introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phosphatidylcholine O-38:2 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.
IUPAC name: [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][C][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/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,45H,6-13,15,17-19,21,23-44H2,1-5H3/b16-14-,22-20-/t45-/m1/s1
Topological polar surface area: 94.1
XLogP: 15.5
The molecule is a 16-HETE in which the chiral centre at position 16 has S-configuration. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 16(S)-HETE(1-). It is an enantiomer of a 16(R)-HETE.
IUPAC name: (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES: CCCC[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m0/s1
Topological polar surface area: 57.5
XLogP: 4.8
The molecule is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][P]
InChI: InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1
Topological polar surface area: 221.0
XLogP: 2.4
The molecule is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleoylglycerone 3-phosphate.
IUPAC name: [3-[(Z)-octadec-9-enoyl]oxy-2-oxopropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-
Topological polar surface area: 116.0
XLogP: 5.4
The molecule is a 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate.
IUPAC name: 2-(5-oxo-2H-furan-2-yl)acetic acid
SMILES: O=C(O)CC1C=CC(=O)O1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)
Topological polar surface area: 63.6
XLogP: -0.2
The molecule is an organic sulfate of thymol. It has a role as a human xenobiotic metabolite. It is a monoterpenoid and an aryl sulfate. It derives from a thymol. It is a conjugate acid of a thymol sulfate(1-).
IUPAC name: (5-methyl-2-propan-2-ylphenyl) hydrogen sulfate
SMILES: Cc1ccc(C(C)C)c(OS(=O)(=O)O)c1
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][=C]
InChI: InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)
Topological polar surface area: 72.0
XLogP: 2.8
The molecule is a D-mannopyranose in which the anomeric centre has beta-configuration. It has a role as an epitope. It is an enantiomer of a beta-L-mannose.
IUPAC name: (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is an (omega-1)-hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a hydroxyoctadecanoic acid.
IUPAC name: (17R)-17-hydroxyoctadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
Topological polar surface area: 57.5
XLogP: 6.5
The molecule is a cysteine zwitterion. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine zwitterion. It is a tautomer of a L-cysteine.
IUPAC name: (2R)-2-azaniumyl-3-sulfanylpropanoate
SMILES: N[C@@H](CS)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Topological polar surface area: 68.8
XLogP: -1.8
The molecule is a phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. It is a cinnamate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.
IUPAC name: methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILES: COC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N]
InChI: InChI=1S/C13H14O5/c1-9(14)18-11-6-4-10(8-12(11)16-2)5-7-13(15)17-3/h4-8H,1-3H3/b7-5+
Topological polar surface area: 61.8
XLogP: 1.9
The molecule is an ammonium ion derivative resulting from the protonation of the amino group of (S)-codamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-codamine.
IUPAC name: (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(OC)c(OC)c1)[NH+](C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1
Topological polar surface area: 52.4
XLogP: 3.3
The molecule is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-hydroxytetradecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a primary alcohol.
IUPAC name: 4-hydroxy-6-(14-hydroxytetradecyl)pyran-2-one
SMILES: O=c1cc(O)cc(CCCCCCCCCCCCCCO)o1
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H32O4/c20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-15-17(21)16-19(22)23-18/h15-16,20-21H,1-14H2
Topological polar surface area: 66.8
XLogP: 5.7
The molecule is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.
IUPAC name: (E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILES: CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][/C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
Topological polar surface area: 50.9
XLogP: 4.2
The molecule is a phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chlorophenyl group. It is a member of phenylureas and a member of monochlorobenzenes.
IUPAC name: 1,3-bis(4-chlorophenyl)urea
SMILES: O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C13H10Cl2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)
Topological polar surface area: 41.1
XLogP: 4.3
The molecule is an ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethylamine.
IUPAC name: ethylazanium
SMILES: CC[NH3+]
SELFIES: [C][C][NH3+1]
InChI: InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1
Topological polar surface area: 27.6
XLogP: -0.3
The molecule is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 2H-chromene.
IUPAC name: 4H-chromene
SMILES: C1=COc2ccccc2C1
SELFIES: [C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
InChI: InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2
Topological polar surface area: 9.2
XLogP: 2.3
The molecule is a phenanthroline. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an EC 2.7.1.1 (hexokinase) inhibitor.
IUPAC name: 1,10-phenanthroline
SMILES: c1cnc2c(c1)ccc1cccnc12
SELFIES: [C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O]
InChI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
Topological polar surface area: 25.8
XLogP: 1.8
The molecule is a member of the class of triazoles that is 2H-1,2,3-triazole carrying two phenyl substituents at positions 4 and 5. It is a triazole and a ring assembly. It derives from a 2H-1,2,3-triazole.
IUPAC name: 4,5-diphenyl-2H-triazole
SMILES: c1ccc(-c2nn[nH]c2-c2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch1][S][C][N][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P]
InChI: InChI=1S/C14H11N3/c1-3-7-11(8-4-1)13-14(16-17-15-13)12-9-5-2-6-10-12/h1-10H,(H,15,16,17)
Topological polar surface area: 41.6
XLogP: 3.7
The molecule is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has a role as a fluorescent dye. It contains an erythrosin(2-).
IUPAC name: disodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILES: O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Branch1][C][I][C][Branch1][C][O-1][=C][Branch1][C][I][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2].[Na+1].[Na+1]
InChI: InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
Topological polar surface area: 89.5
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxypentadecanoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoyl-CoA(4-).
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] 15-hydroxypentadecanethioate
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)CCCCCCCCCCCCCCO
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][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C36H64N7O18P3S/c1-36(2,31(48)34(49)39-17-16-26(45)38-18-20-65-27(46)15-13-11-9-7-5-3-4-6-8-10-12-14-19-44)22-58-64(55,56)61-63(53,54)57-21-25-30(60-62(50,51)52)29(47)35(59-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,44,47-48H,3-22H2,1-2H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t25-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 409.0
XLogP: -0.4
The molecule is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoerucin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfanyl-N-sulfooxypentanimidothioate
SMILES: CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][S][C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][C@@H1][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/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 225.0
XLogP: -0.5
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.
IUPAC name: 2-(4-chlorophenyl)acetic acid
SMILES: O=C(O)Cc1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
Topological polar surface area: 37.3
XLogP: 2.1
The molecule is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of hydroxyindoles and an indoleacetaldehyde.
IUPAC name: 2-(5-hydroxy-1H-indol-3-yl)acetaldehyde
SMILES: O=CCc1c[nH]c2ccc(O)cc12
SELFIES: [O][=C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2
Topological polar surface area: 53.1
XLogP: 0.3
The molecule is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has a role as an anti-inflammatory agent. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.
IUPAC name: (5Z,8Z,11Z,13E,15E,18S)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid
SMILES: CC[C@H](O)C(O)/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,12-10+,16-14+/t18-,19?/m0/s1
Topological polar surface area: 77.8
XLogP: 3.6
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-).
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] (15Z,18Z,21Z,24Z,27Z)-3-oxotriaconta-15,18,21,24,27-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)CC(=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][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 406.0
XLogP: 4.4
The molecule is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and an amino disaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: 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]1N=C(C)O
SELFIES: [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][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14-,15+/m1/s1
Topological polar surface area: 187.0
XLogP: -4.2
The molecule is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of dithianes, an organic disulfide and a silyl ether. It derives from a hydride of a 1,2-dithiane.
IUPAC name: trimethyl-[(4S,5R)-5-trimethylsilyloxydithian-4-yl]oxysilane
SMILES: C[Si](C)(C)O[C@H]1CSSC[C@H]1O[Si](C)(C)C
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][O][C@H1][C][S][S][C][C@H1][Ring1][=Branch1][O][Si][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C10H24O2S2Si2/c1-15(2,3)11-9-7-13-14-8-10(9)12-16(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+
Topological polar surface area: 69.1
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that is the mono-p-nitrophenyl ester of thymidine 5'-monophosphate. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, a C-nitro compound and an aryl phosphate. It derives from a dTMP.
IUPAC name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Ring2][Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][N][O]
InChI: InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1
Topological polar surface area: 180.0
XLogP: -0.6
The molecule is a withanolide saponin that consists of 3-hydroxy-22,26-epoxyergosta-5,24-diene substituted by additonal hydroxy groups at positions 19 and 27, oxo groups at positions 1 and 26 and a beta-D-glucopyranosyl residue at position 3 via a glycodic linkage. It has been isolated from Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a withanolide saponin, a 19-hydroxy steroid, a 27-hydroxy steroid, a delta-lactone, a beta-D-glucoside, a monosaccharide derivative and an ergostanoid.
IUPAC name: (2R)-5-(hydroxymethyl)-2-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17R)-10-(hydroxymethyl)-13-methyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one
SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC(=O)[C@]5(CO)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][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][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C][C][Ring2][Ring2][N]
InChI: InChI=1S/C34H50O11/c1-16-10-25(44-31(42)21(16)13-35)17(2)22-6-7-23-20-5-4-18-11-19(43-32-30(41)29(40)28(39)26(14-36)45-32)12-27(38)34(18,15-37)24(20)8-9-33(22,23)3/h4,17,19-20,22-26,28-30,32,35-37,39-41H,5-15H2,1-3H3/t17-,19+,20-,22+,23-,24-,25+,26+,28+,29-,30+,32+,33+,34-/m0/s1
Topological polar surface area: 183.0
XLogP: 2.2