introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol.
IUPAC name: 2-[4-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILES: COc1cc(C(O)C(CO)Oc2ccc(C3OCC4C(c5cc(OC)c(O)c(OC)c5)OCC34)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][N][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][O][C][C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][C][Ring2][Ring1][Ring1][Ring1][S][C][=C][Ring2][Ring1][=Branch2][O][C][=C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(34)27(13-32)42-22-8-6-17(10-24(22)37-2)30-19-14-41-31(20(19)15-40-30)18-11-25(38-3)29(35)26(12-18)39-4/h5-12,19-20,27-28,30-35H,13-15H2,1-4H3
Topological polar surface area: 146.0
XLogP: 2.4
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of tritrans,heptacis-undecaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a tritrans,heptacis-undecaprenyl phosphate.
IUPAC name: [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-
Topological polar surface area: 72.4
XLogP: 18.4
The molecule is a sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has a role as a marine metabolite and an animal metabolite. It is a sesquiterpenoid, an enol, a monocarboxylic acid, a beta-amino acid and a member of monohydroxy-1,4-benzoquinones.
IUPAC name: 3-[[5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]propanoic acid
SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(NCCC(=O)O)=CC(=O)C3=O)[C@@H](C)CC[C@]12C
SELFIES: [C][=C][C][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring1][O][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][N][C][C][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=O][C@@H1][Branch1][C][C][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][Branch2][C]
InChI: InChI=1S/C24H33NO5/c1-14-6-5-7-19-23(14,3)10-8-15(2)24(19,4)13-16-21(29)17(12-18(26)22(16)30)25-11-9-20(27)28/h12,15,19,25,29H,1,5-11,13H2,2-4H3,(H,27,28)/t15-,19+,23+,24+/m0/s1
Topological polar surface area: 104.0
XLogP: 4.5
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.
IUPAC name: (1R,10S,11S,14S)-14-methoxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILES: CO[C@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@@H]23
SELFIES: [C][O][C@H1][O][C][C@@][Branch1][C][C][C][C][C][C@@][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][=C]
InChI: InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19-,20+,21-/m0/s1
Topological polar surface area: 38.7
XLogP: 4.9
The molecule is a sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a tetrahomomethionine zwitterion.
IUPAC name: 2-amino-8-methylsulfanyloctanoic acid
SMILES: CSCCCCCCC(N)C(=O)O
SELFIES: [C][S][C][C][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)
Topological polar surface area: 88.6
XLogP: -0.7
The molecule is an enone that is pent-2-ene in which the two methylene hydrogens have been replaced by an oxo group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a human urinary metabolite, a biomarker, a plant metabolite and a mouse metabolite.
IUPAC name: pent-3-en-2-one
SMILES: CC=CC(C)=O
SELFIES: [C][C][=C][C][Branch1][C][C][=O]
InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3
Topological polar surface area: 17.1
XLogP: 0.5
The molecule is an organophosphate oxoanion obtained by removal of a total of three protons from the carboxy and phosphate groups of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid.
IUPAC name: (2R)-2-[(2R,3R,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-phosphonatooxypropanoate
SMILES: O=C([O-])[C@@H](COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][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]
InChI: InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1
Topological polar surface area: 291.0
XLogP: -5.3
The molecule is a hydroxyflavanone with a pyranochromane skeleton that is 3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, hydroxy groups at positions 3 and 5 and a phenyl group at position 8 which in turn is substituted by a geranyl group at position 2 and hydroxy groups at positions 3 and 4. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a hydroxyflavanone, a pyranochromane and an extended flavonoid.
IUPAC name: (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc4c(c3O)CC(O)C(C)(C)O4)O2)ccc(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch2][Ring2][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][O][O][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C30H36O7/c1-16(2)7-6-8-17(3)9-10-19-18(11-12-21(31)28(19)34)23-14-22(32)27-25(36-23)15-24-20(29(27)35)13-26(33)30(4,5)37-24/h7,9,11-12,15,23,26,31,33-35H,6,8,10,13-14H2,1-5H3/b17-9+/t23-,26?/m0/s1
Topological polar surface area: 116.0
XLogP: 6.2
The molecule is a disaccharide phosphate that is N-acetylbeta-D-glucosamine having a 6-O-phospho-beta-D-galactosyl residue attached at O-4. It is an amino disaccharide, a disaccharide phosphate and a glucosamine oligosaccharide.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[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][Ring1][=N][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][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H26NO14P/c1-4(17)15-7-9(19)12(5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H2,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1
Topological polar surface area: 245.0
XLogP: -6.4
The molecule is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphonic acid. It is a conjugate acid of a phosphonate(2-).
SMILES: O=P(=O)O
SELFIES: [O][=P][=Branch1][C][=O][O]
InChI: InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)
Topological polar surface area: 54.4
XLogP: -1.2
The molecule is a tripeptide composed of L-threonine, L-alanine, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
SMILES: C[C@H](N=C(O)[C@@H](N)[C@@H](C)O)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19N3O6/c1-4(12-9(17)7(11)5(2)15)8(16)13-6(3-14)10(18)19/h4-7,14-15H,3,11H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t4-,5+,6-,7-/m0/s1
Topological polar surface area: 162.0
XLogP: -5.2
The molecule is azobenzene derivative carrying a single sulfonate substituent at the meta-position. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a m-azobenzenesulfonate.
IUPAC name: 3-phenyldiazenylbenzenesulfonic acid
SMILES: O=S(=O)(O)c1cccc(N=Nc2ccccc2)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C]
InChI: InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)
Topological polar surface area: 87.5
XLogP: 2.4
The molecule is a phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.
IUPAC name: 2-amino-3-(2-fluorophenyl)propanoic acid
SMILES: NC(Cc1ccccc1F)C(=O)O
SELFIES: [N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
Topological polar surface area: 63.3
XLogP: -1.3
The molecule is a pseudohalide anion and an organonitrogen compound. It has a role as a human metabolite. It is a conjugate base of an isocyanic acid and a cyanic acid.
IUPAC name: isocyanate
SMILES: [N-]=C=O
SELFIES: [N-1][=C][=O]
InChI: InChI=1S/CNO/c2-1-3/q-1
Topological polar surface area: 18.1
XLogP: 1.0
The molecule is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 2. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an androstanoid, a 2alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone.
IUPAC name: (2R,8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][C][=C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C@@][Ring1][Branch2][Ring1][N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.8
The molecule is a phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is a conjugate base of a picric acid.
IUPAC name: 2,4,6-trinitrophenolate
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N]
InChI: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H/p-1
Topological polar surface area: 161.0
XLogP: 1.0
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriaconta-21,24,27,30,33-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 417.0
XLogP: 7.3
The molecule is a hydrate that is the monohydrate form of potassium citrate. It has a role as a diuretic. It contains a potassium citrate (anhydrous).
IUPAC name: tripotassium;2-hydroxypropane-1,2,3-tricarboxylate;hydrate
SMILES: O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]
SELFIES: [O].[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1].[K+1].[K+1].[K+1]
InChI: InChI=1S/C6H8O7.3K.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3
Topological polar surface area: 142.0
The molecule is a pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is a conjugate base of a 5-hydroxypyrrole-2-carboxylic acid.
IUPAC name: 5-hydroxy-1H-pyrrole-2-carboxylate
SMILES: O=C(O)c1ccc([O-])[nH]1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][NH1][Ring1][=Branch1]
InChI: InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1
Topological polar surface area: 76.2
XLogP: 1.2
The molecule is a member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer). It has a role as a bacterial metabolite.
IUPAC name: (4R,6R)-4-hydroxy-2,2,6-trimethylcyclohexan-1-one
SMILES: C[C@@H]1C[C@@H](O)CC(C)(C)C1=O
SELFIES: [C][C@@H1][C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1
Topological polar surface area: 37.3
XLogP: 1.3
The molecule is an acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylacetoacetyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(2-methyl-3-oxobutanoyl)sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(=O)C(C)C(=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][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 417.0
XLogP: -5.5
The molecule is a hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite, a human blood serum metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate acid of a palmitoleate.
IUPAC name: (Z)-hexadec-9-enoic acid
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
Topological polar surface area: 37.3
XLogP: 6.4
The molecule is an organic potassium salt of torvanol A hydrogen sulfate. Isolated from the fruits of Solanum torvum, it exhibits antiviral activity against herpes simplex virus type 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It contains a torvanol A(1-).
IUPAC name: potassium;[(3R,4S)-3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl] sulfate
SMILES: COc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@H](c1cc(/C=C/C(=O)[O-])cc(OC)c1O)CO2.[K+]
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C][O][Ring2][Ring1][#Branch2].[K+1]
InChI: InChI=1S/C20H20O10S.K/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23;/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1/b6-3+;/t15-,20+;/m0./s1
Topological polar surface area: 160.0
The molecule is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram. It is a conjugate acid of a (R)-citalopram. It is an enantiomer of an escitalopram(1+).
IUPAC name: 3-[(1R)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylazanium
SMILES: CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#[NH+])ccc21
SELFIES: [C][N][Branch1][C][C][C][C][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#NH1+1][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C]
InChI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1/t20-/m1/s1
Topological polar surface area: 37.5
XLogP: 3.2
The molecule is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and an azo compound. It is a conjugate base of a phenazopyridine(1+).
IUPAC name: 3-phenyldiazenylpyridine-2,6-diamine
SMILES: N=c1ccc(N=Nc2ccccc2)c(N)[nH]1
SELFIES: [N][=C][C][=C][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][NH1][Ring1][#C]
InChI: InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)
Topological polar surface area: 89.6
XLogP: 1.9
The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid.
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
SELFIES: [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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][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]
InChI: InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41?,42?,43-,44?,45-,46+,47+,48+,49?/m0/s1
Topological polar surface area: 247.0
XLogP: 13.1
The molecule is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinopyranose and a (+)-taxifolin.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15-,17+,18+,19-,20-/m0/s1
Topological polar surface area: 186.0
XLogP: 0.0