introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol.
IUPAC name: 5,7-dihydroxy-2-[4-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one
SMILES: COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][=Branch1][Branch2][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][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1][O][C][=C][C][=C][Ring2][Ring2][=C][O]
InChI: InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)37)31(49-33-30(42)29(41)28(40)25(12-34)48-33)26(13-35)47-32-23(44-2)7-15(8-24(32)45-3)20-11-19(39)27-18(38)9-16(36)10-22(27)46-20/h4-11,25-26,28-31,33-38,40-42H,12-13H2,1-3H3/t25-,26+,28-,29+,30-,31-,33+/m1/s1
Topological polar surface area: 244.0
XLogP: 1.2
The molecule is a retinoate that is the conjugate base of all-trans-retinoic acid. It has a role as a human metabolite. It is a conjugate base of an all-trans-retinoic acid.
IUPAC name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+
Topological polar surface area: 40.1
XLogP: 6.9
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolmonoside. The major species at pH 7.3. It is a conjugate base of a steviolmonoside.
IUPAC name: (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring2][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]
InChI: InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/p-1/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
Topological polar surface area: 140.0
XLogP: 2.8
The molecule is a diazo compound in which the diazo group is attached to an ethylidene group. It has a role as a metabolite.
IUPAC name: diazoethane
SMILES: CC=[N+]=[N-]
SELFIES: [C][C][=N+1][=N-1]
InChI: InChI=1S/C2H4N2/c1-2-4-3/h2H,1H3
Topological polar surface area: 2.0
XLogP: 0.1
The molecule is a L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a L-dopa.
IUPAC name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILES: N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/p-1/t6-/m0/s1
Topological polar surface area: 107.0
XLogP: -2.1
The molecule is an oxo dicarboxylic acid. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-4-methyl-2-oxoglutarate(2-).
IUPAC name: 2-hydroxy-2-methyl-4-oxopentanedioic acid
SMILES: CC(O)(CC(=O)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)
Topological polar surface area: 112.0
XLogP: -1.3
The molecule is an amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage. It is a carbohydrate acid derivative and an amino disaccharide.
IUPAC name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid
SMILES: CC(=O)O[C@@H]1[C@@H](N=C(C)O)[C@@H](O)O[C@H](C(=O)O)[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](OC(C)=O)[C@H]1N=C(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][=C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][=C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C20H28N2O15/c1-5(23)21-9-13(34-8(4)26)15(16(18(30)31)35-19(9)32)37-20-10(22-6(2)24)12(33-7(3)25)11(27)14(36-20)17(28)29/h9-16,19-20,27,32H,1-4H3,(H,21,23)(H,22,24)(H,28,29)(H,30,31)/t9-,10-,11-,12-,13-,14+,15-,16+,19+,20-/m1/s1
Topological polar surface area: 254.0
XLogP: -3.1
The molecule is an organic cation that is the conjugate acid of 2,6-dihydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a pseudooxynicotinium(1+). It is a conjugate acid of a 2,6-dihydroxypseudooxynicotine.
IUPAC name: [4-(2-hydroxy-6-oxo-1H-pyridin-3-yl)-4-oxobutyl]-methylazanium
SMILES: C[NH2+]CCCC(=O)c1ccc(O)nc1O
SELFIES: [C][NH2+1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1
Topological polar surface area: 83.0
XLogP: -0.1
The molecule is an adenosine 5'-phosphate derivative that has the structure of acetyl-coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from an acetyl-CoA. It is a conjugate acid of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
SMILES: 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]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H]1O
SELFIES: [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][Branch2][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C28H46N7O21P3S/c1-13(36)60-7-6-30-16(37)4-5-31-25(42)22(41)28(2,3)10-52-59(48,49)56-58(46,47)51-9-15-19(39)21(26(53-15)35-12-34-17-23(29)32-11-33-24(17)35)55-27-20(40)18(38)14(54-27)8-50-57(43,44)45/h11-12,14-15,18-22,26-27,38-41H,4-10H2,1-3H3,(H,30,37)(H,31,42)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14-,15-,18-,19-,20-,21-,22+,26-,27+/m1/s1
Topological polar surface area: 448.0
XLogP: -7.2
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of O-acetyl-15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of an O-acetyl-15alpha-stemmadenine.
IUPAC name: methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILES: C/C=C1/CN2CCC3=C([NH2+]c4ccccc43)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2
SELFIES: [C][/C][=C][/C][N][C][C][C][=C][Branch1][N][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1
Topological polar surface area: 72.8
XLogP: 2.4
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-amino-4-deoxychorismic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a chorismate(2-). It is a conjugate base of a 4-amino-4-deoxychorismate(1-).
IUPAC name: (3R,4R)-4-amino-3-(1-carboxylatoethenoxy)cyclohexa-1,5-diene-1-carboxylate
SMILES: C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1N)C(=O)[O-]
SELFIES: [C][=C][Branch2][Ring1][C][O][C@@H1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1
Topological polar surface area: 116.0
XLogP: -1.0
The molecule is a steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has a role as a glucocorticoid receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a steroid sulfide, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CS
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][S]
InChI: InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 75.6
XLogP: 2.0
The molecule is an epoxydocosapentaenoic acid (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid in which the epoxy group is located at the 13,14-position. An intermediate in the specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate.
IUPAC name: (7Z,9E,11E)-12-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-7,9,11-trienoic acid
SMILES: CC/C=C\C/C=C\CC1OC1/C=C/C=C/C=C\CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9,11-12,14-15,18,20-21H,2,5,8,10,13,16-17,19H2,1H3,(H,23,24)/b4-3-,7-6-,12-9+,14-11-,18-15+
Topological polar surface area: 49.8
XLogP: 5.7
The molecule is a cysteine derivative that is the S-(2-amino-8-carboxy-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a cysteine derivative, a N-acetyl-amino acid, a phenoxazine and a L-cysteine derivative. It is a conjugate acid of a grixazone B(2-).
IUPAC name: 9-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-8-amino-7-oxophenoxazine-2-carboxylic acid
SMILES: CC(O)=N[C@@H](CSc1c2nc3cc(C(=O)O)ccc3oc-2cc(=O)c1N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Ring1][C][S][C][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][Ring1][=N][=C][C][=Branch1][C][=O][C][=Ring2][Ring1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1
Topological polar surface area: 194.0
XLogP: 0.2
The molecule is a D-ribose 5-triphosphate in which the ribose is in the furanose form and has alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-ribose 5-triphosphate(4-).
IUPAC name: [hydroxy(phosphonooxy)phosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/t2-,3-,4-,5+/m1/s1
Topological polar surface area: 230.0
XLogP: -5.8
The molecule is a phosphosphigolipid that is 15-methylhexadecasphing-4-enine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate acid of a 15-methylhexadecasphing-4-enine 1-phosphate(1-).
IUPAC name: [(E,2S,3R)-2-amino-3-hydroxy-15-methylhexadec-4-enyl] dihydrogen phosphate
SMILES: CC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
SELFIES: [C][C][Branch1][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][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C17H36NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h11,13,15-17,19H,3-10,12,14,18H2,1-2H3,(H2,20,21,22)/b13-11+/t16-,17+/m0/s1
Topological polar surface area: 113.0
XLogP: 1.1
The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 2-(dimethylamino)propyl group at nitrogen atom and a propanoyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a muscarinic antagonist, a histamine antagonist and a sedative. It is a member of phenothiazines, an aromatic ketone and a tertiary amino compound. It derives from a hydride of a 10H-phenothiazine.
IUPAC name: 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
SMILES: CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
SELFIES: [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P]
InChI: InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3
Topological polar surface area: 48.8
XLogP: 4.8
The molecule is a glucosinolate that is the conjugate base of glucoraphanin. It derives from a butylglucosinolate. It is a conjugate base of a glucoraphanin.
IUPAC name: [(Z)-[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
SMILES: CS(=O)CCCC/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][=Branch1][C][=O][C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][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/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1
Topological polar surface area: 239.0
XLogP: -2.1
The molecule is a straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has a role as a human metabolite and an antifungal agent. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an undecanoate. It derives from a hydride of an undecane.
IUPAC name: undecanoic acid
SMILES: CCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
Topological polar surface area: 37.3
XLogP: 3.7
The molecule is a member of 1,3-oxazoles and an organic potassium salt. It has a role as a fluorochrome. It contains a fura-2(5-).
IUPAC name: pentapotassium;2-[6-[bis(carboxylatomethyl)amino]-5-[2-[2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-1-benzofuran-2-yl]-4,5-dihydro-1,3-oxazole-5-carboxylate
SMILES: O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCOc1cc2cc(C3=NCC(C(=O)[O-])O3)oc2cc1N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][C][=C][Branch1][#C][C][=N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][O][C][=Ring1][=N][C][=C][Ring1][P][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[K+1].[K+1].[K+1].[K+1].[K+1]
InChI: InChI=1S/C28H27N3O14.5K/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39;;;;;/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;;/q;5*+1/p-5
Topological polar surface area: 260.0
The molecule is the 4-nitroanilide of N-benzoyl-D-arginine. It is a C-nitro compound, a secondary carboxamide and a member of N-benzoyl-D-arginines. It is a conjugate base of a N-benzoyl-D-argininium-4-nitroanilide(1+).
IUPAC name: N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide
SMILES: N=C(N)NCCC[C@@H](N=C(O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1
Topological polar surface area: 168.0
XLogP: 1.1
The molecule is dicarboxylate anion of sinapic acid (S)-malate ester It is a conjugate base of a sinapic acid (S)-malate ester.
IUPAC name: (3S)-4-[4-[(E)-2-carboxylatoethenyl]-2,6-dimethoxyphenoxy]-3-hydroxy-4-oxobutanoate
SMILES: COc1cc(/C=C/C(=O)[O-])cc(OC)c1OC(=O)[C@@H](O)CC(=O)[O-]
SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1
Topological polar surface area: 145.0
XLogP: 1.7
The molecule is a long-chain fatty acid that is the 17-O-beta-D-glucoside of (9Z)-17-hydroxyoctadec-9-enoic acid. It is a beta-D-glucoside, a long-chain fatty acid and a monounsaturated fatty acid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside.
IUPAC name: (Z)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoic acid
SMILES: CC(CCCCCC/C=C\CCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch2][Ring1][Branch1][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][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]
InChI: InChI=1S/C24H44O8/c1-18(31-24-23(30)22(29)21(28)19(17-25)32-24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20(26)27/h2-3,18-19,21-25,28-30H,4-17H2,1H3,(H,26,27)/b3-2-/t18?,19-,21-,22+,23-,24-/m1/s1
Topological polar surface area: 137.0
XLogP: 4.0
The molecule is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and a secondary alcohol.
IUPAC name: (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione
SMILES: CC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@H]3C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5CC[C@@H]43)[C@H](C)[C@@H]2OC1=O
SELFIES: [C][C][=C][C@@H1][C][C][=C][Branch2][Ring2][=N][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@H1][Ring1][Branch2][C][C@][Branch1][C][O][C][=C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][=C][O][C][Ring2][Ring2][C][=O]
InChI: InChI=1S/C30H38O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-23,26,31,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,22+,23-,26-,29+,30+/m0/s1
Topological polar surface area: 93.1
XLogP: 2.5
The molecule is a very long-chain fatty acid comprising of 29 carbon atoms. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a prostaglandin A1.
IUPAC name: nonacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)
Topological polar surface area: 37.3
XLogP: 13.4
The molecule is a member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. It is a conjugate acid of a sorgoleone(1-).
IUPAC name: 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILES: C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
SELFIES: [C][=C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-
Topological polar surface area: 63.6
XLogP: 6.0
The molecule is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-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]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][Ring1][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][P][C@H1][Ring2][Ring1][O][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C23H39NO19/c1-6(28)24-11-15(34)17(10(5-27)39-20(11)36)41-21-16(35)19(14(33)9(4-26)40-21)43-23(22(37)38)2-7(29)12(31)18(42-23)13(32)8(30)3-25/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1
Topological polar surface area: 335.0
XLogP: -7.2