introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mannotetraose that that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose joined in sequence by (1->3)-glycosidic bonds and in which the hydroxy group at position 3 of the D-mannopyranose group bat the reducing end has been glycosylated at position 3 by an alpha-D-mannopyranosyl group.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S)-3,5,6-trihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[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][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][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][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5-9(28)13(32)15(34)23(42-5)44-19-12(31)8(40-21(38)17(19)36)4-39-22-18(37)20(11(30)7(3-27)41-22)45-24-16(35)14(33)10(29)6(2-26)43-24/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23-,24-/m1/s1
Topological polar surface area: 348.0
XLogP: -7.9
The molecule is an imidazothiazole that is imidazo[2,1-b][1,3]thiazole in which the double bonds at the 2-3 and 5-6 positions have been reduced to single bonds and in which one of the hydrogens at position 6 is replaced by a phenyl group. It has a role as a xenobiotic and an environmental contaminant.
IUPAC name: 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILES: c1ccc(C2CN3CCSC3=N2)cc1
SELFIES: [C][=C][C][=C][Branch1][=N][C][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C]
InChI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
Topological polar surface area: 40.9
XLogP: 1.8
The molecule is an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-D-galactosamine in which the carbon bearing the anomeric hydroxy group has alpha configuration. It has a role as an epitope. It derives from a N-acetyl-alpha-D-galactosamine and a N-acetyl-alpha-neuraminic acid.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17-,19+/m0/s1
Topological polar surface area: 265.0
XLogP: -5.6
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(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]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][O][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][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H94O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-64(56,57)36-38(37-65(58,59)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-60-47-45(55)43(53)46(40(34-50)62-47)63-48-44(54)42(52)41(51)39(33-49)61-48/h38-55H,3-37H2,1-2H3/t39-,40-,41+,42+,43-,44-,45-,46+,47-,48-/m1/s1
Topological polar surface area: 264.0
XLogP: 10.3
The molecule is a monocarboxylic acid anion that is the conjugate base of 17-(4-hydroxyphenyl)heptadecanoic acid; major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoic acid.
IUPAC name: 17-(4-hydroxyphenyl)heptadecanoate
SMILES: O=C(O)CCCCCCCCCCCCCCCCc1ccc([O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)/p-1
Topological polar surface area: 60.4
XLogP: 9.3
The molecule is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone, an ether and a diol.
IUPAC name: (1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-5,15-dihydroxy-6,16-dimethoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
SMILES: CO[C@H]1CC(=O)[C@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@H](OC)[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1O
SELFIES: [C][O][C@H1][C][C][=Branch1][C][=O][C@H1][C][C@@][S][S][C@][Branch2][Ring1][O][C][C@@H1][C][=Branch1][C][=O][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][N][Ring1][=N][C][Ring1][P][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C20H24N2O8S2/c1-29-11-3-9(23)7-5-19-18(28)22-14-8(10(24)4-12(30-2)16(14)26)6-20(22,32-31-19)17(27)21(19)13(7)15(11)25/h7-8,11-16,25-26H,3-6H2,1-2H3/t7-,8-,11+,12+,13-,14-,15+,16+,19-,20-/m1/s1
Topological polar surface area: 184.0
XLogP: -2.6
The molecule is an optically active form of 5-oxoproline having L-configuration. It has a role as an algal metabolite. It is a L-proline derivative, a non-proteinogenic L-alpha-amino acid and a 5-oxoproline. It is a conjugate acid of a 5-oxo-L-prolinate. It is an enantiomer of a 5-oxo-D-proline.
IUPAC name: (2S)-5-oxopyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@@H]1CCC(O)=N1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][C][Branch1][C][O][=N][Ring1][=Branch1]
InChI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
Topological polar surface area: 66.4
XLogP: -0.8
The molecule is a sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It derives from a hydride of a germacrene A.
IUPAC name: 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-en-1-ol
SMILES: C=C(CO)[C@H]1C/C=C(\C)CC/C=C(\C)CC1
SELFIES: [C][=C][Branch1][Ring1][C][O][C@H1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][Ring1][N]
InChI: InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.4
The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of all-trans-retinol. It derives from an octanoic acid.
IUPAC name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] octanoate
SMILES: CCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C28H44O2/c1-7-8-9-10-11-17-27(29)30-22-20-24(3)15-12-14-23(2)18-19-26-25(4)16-13-21-28(26,5)6/h12,14-15,18-20H,7-11,13,16-17,21-22H2,1-6H3/b15-12+,19-18+,23-14+,24-20+
Topological polar surface area: 26.3
XLogP: 9.2
The molecule is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a spermine.
IUPAC name: 3-azaniumylpropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium
SMILES: [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][NH2+1][C][C][C][C][NH2+1][C][C][C][NH3+1]
InChI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4
Topological polar surface area: 88.5
XLogP: -1.1
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [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][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1
Topological polar surface area: 134.0
XLogP: 9.3
The molecule is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has a role as an epitope. It is a N-acyl-hexosamine, an amino monosaccharide and a N-acylglucosamine.
IUPAC name: 2-hydroxy-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: OCC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [O][C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8-/m1/s1
Topological polar surface area: 140.0
XLogP: -2.4
The molecule is an optically active form of asparagine having D-configuration. It is a D-alpha-amino acid and an asparagine. It is a conjugate base of a D-asparaginium. It is a conjugate acid of a D-asparaginate. It is an enantiomer of a L-asparagine. It is a tautomer of a D-asparagine zwitterion.
IUPAC name: (2R)-2,4-diamino-4-oxobutanoic acid
SMILES: N=C(O)C[C@@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
Topological polar surface area: 106.0
XLogP: -3.4
The molecule is an organic anion that is the conjugate base of 6-linalyl-2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-linalyl-2-O,3-dimethylflaviolin.
IUPAC name: 2-(3,7-dimethylocta-1,6-dien-3-yl)-3-hydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-1-olate
SMILES: C=CC(C)(CCC=C(C)C)c1c([O-])cc2c(c1O)C(=O)C(C)=C(OC)C2=O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][=C][Branch1][C][O-1][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][Ring1][N][=O]
InChI: InChI=1S/C22H26O5/c1-7-22(5,10-8-9-12(2)3)17-15(23)11-14-16(20(17)26)18(24)13(4)21(27-6)19(14)25/h7,9,11,23,26H,1,8,10H2,2-6H3/p-1
Topological polar surface area: 86.7
XLogP: 5.9
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 (12Z,15Z,18Z,21Z)-tetracosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-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] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=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][=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/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,32-34,38-40,44,55-56H,4,7,10,13,16-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 389.0
XLogP: 3.0
The molecule is a pentacyclic triterpenoid that is picene which has been fully hydrogenated except for a double bond between the 4a and 5 positions and is substituted by methyl groups at the 4, 4, 6bbeta, 8abeta, 11, 11, 12balpha and 14bbeta positions, and by a hydroxy group at the 3beta position. It is a pentacyclic triterpenoid and a secondary alcohol.
IUPAC name: (3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C@H1][C][C][=C][C@@H1][Branch1][=C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C@][Ring1][=N][Branch1][C][C][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C]
InChI: InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1
Topological polar surface area: 20.2
XLogP: 9.2
The molecule is a 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has a role as an estrogen, a human urinary metabolite and a carcinogenic agent. It is a 4-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a catechol. It derives from an estrone.
IUPAC name: (8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@H1][Ring1][N][C@@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
Topological polar surface area: 57.5
XLogP: 2.8
The molecule is zwitterionic form of cis-4-hydroxy-D-proline having an anionic carboxy group and a protonated amino group. It is a tautomer of a cis-4-hydroxy-D-proline.
IUPAC name: (2R,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILES: O=C(O)[C@H]1C[C@@H](O)CN1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
Topological polar surface area: 77.0
XLogP: -2.7
The molecule is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.
IUPAC name: [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
SMILES: O=P(O)(OC[C@@H](O)[C@@H](O)[C@@H](O)CO)O[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][P][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][O][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C17H33O18P/c18-1-5(21)9(23)6(22)4-31-36(29,30)35-15-12(26)10(24)7(2-19)33-17(15)34-14-11(25)8(3-20)32-16(28)13(14)27/h5-28H,1-4H2,(H,29,30)/t5-,6+,7+,8+,9-,10-,11+,12-,13+,14-,15+,16-,17+/m0/s1
Topological polar surface area: 306.0
XLogP: -7.3
The molecule is a member of the class of benzochromenones that is benzo[g]chromen-4-one carrying two additional hydroxy substituents at positions 5 and 6 as well as methyl and methoxy substituents at positions 2 and 8 respectively. An orange polyketide pigment that is a common intermediate in many different fungal biosynthetic pathways. It has a role as a fungal metabolite, a biological pigment and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a benzochromenone, a polyketide, an aromatic ether and a member of phenols. It is a conjugate acid of a rubrofusarin(1-).
IUPAC name: 5,6-dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
SMILES: COc1cc(O)c2c(O)c3c(=O)cc(C)oc3cc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=C][C][Ring1][=N][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3
Topological polar surface area: 76.0
XLogP: 3.0
The molecule is a member of the class of cyclohexenones that is (1R,5S,6R)-4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one in which one of the amino hydrogens is replaced by an acetyl group. It has a role as a bacterial metabolite. It is an acetamide, an epoxide, a member of cyclohexenones, an enone, an oxabicycloalkane, a primary alcohol and a tertiary alcohol.
IUPAC name: N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide
SMILES: CC(O)=NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=Branch1][C][=O][C@][Branch1][Ring1][C][O][O][C@@H1][Ring1][Branch1][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/t7-,8+,9-/m0/s1
Topological polar surface area: 99.2
XLogP: -2.2
The molecule is a C-nitro compound that is nitrobenzene in which the four hydrogens located ortho- and para- to the nitro group have been replaced by chlorines. A fungicide used to control dry rot, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a tetrachlorobenzene and an aromatic fungicide. It derives from a 1,2,4,5-tetrachlorobenzene.
IUPAC name: 1,2,4,5-tetrachloro-3-nitrobenzene
SMILES: O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl]
InChI: InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
Topological polar surface area: 45.8
XLogP: 3.9
The molecule is a leukotriene anion that is the conjugate base of 18-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 18-hydroxyleukotriene B4.
IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12,18-trihydroxyicosa-6,8,10,14-tetraenoate
SMILES: CCC(O)CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][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-1]
InChI: InChI=1S/C20H32O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-7,9,12-13,17-19,21-23H,2,8,10-11,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,12-6+,13-7-/t17?,18-,19+/m0/s1
Topological polar surface area: 101.0
XLogP: 3.3
The molecule is an acetate ester that is phenyl acetate substituted by methoxy groups at positions 2 and 6 respectively. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a phenyl acetate.
IUPAC name: (2,6-dimethoxyphenyl) acetate
SMILES: COc1cccc(OC)c1OC(C)=O
SELFIES: [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C10H12O4/c1-7(11)14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3
Topological polar surface area: 44.8
XLogP: 1.3
The molecule is an icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17. It has a role as a nutraceutical, a micronutrient, an antineoplastic agent, an antidepressant, a Daphnia galeata metabolite, a mouse metabolite, an anticholesteremic drug and a fungal metabolite. It is an icosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of an all-cis-5,8,11,14,17-icosapentaenoate.
IUPAC name: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
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]
InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 5.6
The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyocholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is an O-acyl carbohydrate, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholic acid 24-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23+,24+,25-,26+,28-,29-,30-/m1/s1
Topological polar surface area: 194.0
XLogP: 2.4