introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mannopentaose comprised of a chain of three alpha-D-mannose residues linked (1->2) and (1->3), with a further two-D-mannose-residue (1->2)-linked unit linked (1->6) to the mannose residue at the reducing end. It has a role as an epitope.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch1][C][O][C@@H1][C@@H1][Branch2][Branch1][=N][O][C][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch2][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][#C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-11(35)16(40)20(44)27(50-6)55-24-18(42)13(37)8(3-33)52-29(24)48-5-10-15(39)23(22(46)26(47)49-10)54-30-25(19(43)14(38)9(4-34)53-30)56-28-21(45)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-/m1/s1
Topological polar surface area: 427.0
XLogP: -9.5
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It derives from a prostaglandin G1(1-). It is a conjugate base of a prostaglandin H1.
IUPAC name: 7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoate
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H]2C[C@H]1OO2
SELFIES: [C][C][C][C][C][C@H1][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][C][C@H1][Ring1][=C][O][O][Ring1][Branch1]
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 78.8
XLogP: 5.2
The molecule is a glycosylfucose that is alpha-L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from an alpha-L-fucose and a beta-D-glucose.
IUPAC name: (2R,3S,4R,5R,6S)-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][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][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5+,6+,7-,8+,9-,10+,11+,12-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a hydrate resulting from the the formal combination of anhydrous potassium aluminium sulfate with 12 mol eq. of water. It has a role as an astringent, a flame retardant and a mordant. It is a hydrate, an aluminium salt, a metal sulfate and a potassium salt. It contains an aluminium(3+) and a potassium aluminium sulfate.
IUPAC name: aluminum;potassium;disulfate;dodecahydrate
SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]
SELFIES: [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Al+3].[K+1]
InChI: InChI=1S/Al.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4
Topological polar surface area: 189.0
The molecule is a cell permeable inhibitor for caspase proteases. It has a role as a protease inhibitor. It contains a biotinyl group.
IUPAC name: (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILES: CC(C)[C@H](N=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=O)O)C(=O)CF
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][F]
InChI: InChI=1S/C23H36FN5O7S/c1-11(2)19(22(35)25-12(3)21(34)26-13(8-18(32)33)15(30)9-24)28-17(31)7-5-4-6-16-20-14(10-37-16)27-23(36)29-20/h11-14,16,19-20H,4-10H2,1-3H3,(H,25,35)(H,26,34)(H,28,31)(H,32,33)(H2,27,29,36)/t12-,13-,14-,16-,19-,20-/m0/s1
Topological polar surface area: 208.0
XLogP: 0.2
The molecule is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of monofluorobenzenes and a monocarboxylic acid.
IUPAC name: 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILES: Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)F
SELFIES: [C][C][=N][N][Branch2][Ring1][=Branch2][C][=C][C][Branch1][O][C][C][Branch1][C][Cl][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=C][Ring1][=N][F][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][Branch1][C][F][F]
InChI: InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)
Topological polar surface area: 73.2
XLogP: 3.3
The molecule is a member of the class of azobenzenes that is azobenzene in which the para position of one of the phenyl groups is substituted by a carboxy group, whilst that of the other phenyl group is substituted by a sulfo group. It is a sulfobenzoic acid, a monocarboxylic acid and a member of azobenzenes. It is a conjugate acid of a 4-carboxylato-4'-sulfonatoazobenzene.
IUPAC name: 4-[(4-sulfophenyl)diazenyl]benzoic acid
SMILES: O=C(O)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)
Topological polar surface area: 125.0
XLogP: 2.0
The molecule is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 7. It is a beta-D-glucoside and an anthocyanin cation. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3,7-di-O-beta-D-glucoside betaine.
IUPAC name: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Branch1][N][O+1][=C][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=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][Ring2][Ring1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring1][#C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Topological polar surface area: 260.0
The molecule is a phenylurea that is urea substituted by 4-chlorophenyl and 4-chloro-3-trifluoromethylphenyl groups at positions 1 and 3 respectively. It is often used in deodarants and soaps on account of its anbacterial properties. It has a role as an antibacterial agent. It is a member of phenylureas and a member of monochlorobenzenes. It contains a trifluoromethyl group.
IUPAC name: 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILES: OC(=Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)cc1
SELFIES: [O][C][=Branch2][Ring1][#Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)
Topological polar surface area: 41.1
XLogP: 5.3
The molecule is a phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with ethanol. It has a role as a metabolite. It is an ethyl ester and a phthalic acid monoester.
IUPAC name: 2-ethoxycarbonylbenzoic acid
SMILES: CCOC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
Topological polar surface area: 63.6
XLogP: 1.8
The molecule is an omega-hydroxy-long-chain fatty acid that is palmitoleic acid [(9Z)-16-hexadec-9-enoic acid) which is substituted by a hydroxy group at the terminal carbon. It is an omega-hydroxy-long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of a (9Z)-16-hydroxyhexadec-9-enoate.
IUPAC name: (Z)-16-hydroxyhexadec-9-enoic acid
SMILES: O=C(O)CCCCCCC/C=C\CCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][O]
InChI: InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)/b3-1-
Topological polar surface area: 57.5
XLogP: 4.6
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.
IUPAC name: 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=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][Ring2][Ring1][#C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m0/s1
Topological polar surface area: 186.0
XLogP: 0.2
The molecule is an amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->3) to a lactose moiety. It has a role as a mammalian metabolite.
IUPAC name: (2S,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23-/m0/s1
Topological polar surface area: 355.0
XLogP: -7.9
The molecule is an oxo carboxylic acid anion that is the conjugate base of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid.
IUPAC name: 6-carboxy-3-(3-carboxy-3-oxopropyl)-2-oxo-1H-pyridin-4-olate
SMILES: O=C(O)C(=O)CCc1c([O-])cc(C(=O)O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-1
Topological polar surface area: 144.0
XLogP: -0.4
The molecule is a 2-aminoicosane-1,3-diol having (2S,3R)-configuration. It has a role as a mouse metabolite. It is a conjugate base of a C20 sphinganine(1+).
IUPAC name: (2S,3R)-2-aminoicosane-1,3-diol
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/t19-,20+/m0/s1
Topological polar surface area: 66.5
XLogP: 6.9
The molecule is the organosulfonate oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5.
IUPAC name: 1-amino-4-[3-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)[O-])c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O
SELFIES: [N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch2][Branch1][O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch2][Ring2][Ring2][N][=C][NH1][C][Branch1][C][Cl][=N][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][NH1][Ring2][Ring1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
Topological polar surface area: 332.0
XLogP: 4.1
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has a role as a metabolite and a hepatoprotective agent. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (+)-quinic acid and a trans-caffeic acid.
IUPAC name: (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C@H1][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][O][O]
InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1
Topological polar surface area: 165.0
XLogP: -0.4
The molecule is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has a role as an Escherichia coli metabolite and a human metabolite. It is a 3-hydroxy monocarboxylic acid and an omega-hydroxy fatty acid. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxypropionate.
IUPAC name: 3-hydroxypropanoic acid
SMILES: O=C(O)CCO
SELFIES: [O][=C][Branch1][C][O][C][C][O]
InChI: InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
Topological polar surface area: 57.5
XLogP: -1.0
The molecule is a pyridinium ion having methyl and 2-hydroxyethyl groups at positions 2 and 3 respectively as well as a 4-hydroxy-2-methylpyrimid-5-ylmethyl attached to the nitrogen.
IUPAC name: 5-[[3-(2-hydroxyethyl)-2-methylpyridin-1-ium-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILES: Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1
SELFIES: [C][C][=N][C][=C][Branch1][S][C][N+1][=C][C][=C][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2][C][C][Branch1][C][O][=N][Ring2][Ring1][C]
InChI: InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1
Topological polar surface area: 65.6
XLogP: -0.1
The molecule is a purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has a role as an antineoplastic agent, a bacterial metabolite and a nucleoside antibiotic. It is a purine nucleoside and a beta-D-arabinoside. It derives from an adenine.
IUPAC name: (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1
Topological polar surface area: 140.0
XLogP: -1.1
The molecule is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 3-hydroxytetradecanoic acid.
IUPAC name: 3-hydroxytetradecanoate
SMILES: CCCCCCCCCCCC(O)CC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1
Topological polar surface area: 60.4
XLogP: 5.3
The molecule is a benzenedicarboxylic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate decarboxylase. It has a role as a bacterial metabolite and an EC 4.1.1.15 (glutamate decarboxylase) inhibitor. It is a benzenedicarboxylic acid and a member of catechols.
IUPAC name: 4,5-dihydroxybenzene-1,3-dicarboxylic acid
SMILES: O=C(O)c1cc(O)c(O)c(C(=O)O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O]
InChI: InChI=1S/C8H6O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
Topological polar surface area: 115.0
XLogP: 1.1
The molecule is dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid. It is a cephalosporin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid.
IUPAC name: (6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])CCCC(=O)C(=O)[O-])[C@H]2SC1
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-2/t11-,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -0.5
The molecule is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
IUPAC name: [(S)-[(3S,4R)-4-(1,3-benzodioxole-5-carbonyl)-2-oxooxolan-3-yl]-(1,3-benzodioxol-5-yl)methyl] acetate
SMILES: CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@H]1C(=O)OC[C@@H]1C(=O)c1ccc2c(c1)OCO2
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C22H18O9/c1-11(23)31-21(13-3-5-16-18(7-13)30-10-28-16)19-14(8-26-22(19)25)20(24)12-2-4-15-17(6-12)29-9-27-15/h2-7,14,19,21H,8-10H2,1H3/t14-,19-,21+/m0/s1
Topological polar surface area: 107.0
XLogP: 2.3
The molecule is a six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][O][=Branch2][C][O][C@@H1][O][C@H1][Branch2][=Branch2][N][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][#Branch1][N][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring2][=N][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Branch1][N][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][#Branch2][N][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][=Branch2][O]
InChI: InChI=1S/C44H74N2O43P2/c45-21-28(61)25(58)19(80-36(21)89-91(74,75)76)9-77-35-22(46)29(62)34(88-90(71,72)73)20(81-35)10-79-42(38(65)66)3-17(26(59)32(85-42)15(54)7-49)83-44(40(69)70)4-18(82-43(39(67)68)2-12(51)24(57)31(86-43)14(53)6-48)27(60)33(87-44)16(55)8-78-41(37(63)64)1-11(50)23(56)30(84-41)13(52)5-47/h11-36,47-62H,1-10,45-46H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,71,72,73)(H2,74,75,76)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,41-,42-,43-,44-/m1/s1
Topological polar surface area: 760.0
XLogP: -20.0