introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has a role as a fungal metabolite and a human metabolite. It is a dicarboxylic acid and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of an itaconate(2-).
IUPAC name: 2-methylidenebutanedioic acid
SMILES: C=C(CC(=O)O)C(=O)O
SELFIES: [C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
Topological polar surface area: 74.6
XLogP: -0.1
The molecule is a form of water consisting of two hydrogen atoms covalently bonded to an oxygen-18 atom. It is a water and an isotopically modified compound. It contains an oxygen-18 atom.
IUPAC name: oxidane
SMILES: [18OH2]
SELFIES: [18OH2]
InChI: InChI=1S/H2O/h1H2/i1+2
Topological polar surface area: 1.0
XLogP: -0.5
The molecule is a metalloprotoporphyrin in which the four pyrrole nitrogens of the protoporphyrin moiety are coordinated to iron. It is the most abundant of the heme compounds. It is a heme and a metalloprotoporphyrin.
IUPAC name: 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
SMILES: C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+2]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Ring2][=C][=C][C][=N][C][=Branch2][Ring1][Branch2][=C][C][NH1][C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N-1][Ring1][S][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C].[Fe+2]
InChI: InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
Topological polar surface area: 101.0
The molecule is a quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage. It has a role as a metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a monosaccharide derivative and a tetrahydroxyflavone.
IUPAC name: 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][S][Ring1][Branch2]
InChI: InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1
Topological polar surface area: 207.0
XLogP: 0.4
The molecule is a pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a genotoxin and a plant metabolite. It is a pyranoindolizinoquinoline, a tertiary alcohol, a delta-lactone and a quinoline alkaloid.
IUPAC name: (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
SELFIES: [C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][#C]
InChI: InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
Topological polar surface area: 79.7
XLogP: 1.0
The molecule is a copolymer composed of 2-hydroxypropanoyl and 2-hydroxyacetyl units. It is a copolymer macromolecule and a polyester macromolecule.
IUPAC name: 2-(2-hydroxyacetyl)oxypropanoic acid
SMILES: CC(OC(=O)CO)C(=O)O
SELFIES: [C][C][Branch1][Branch2][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O5/c1-3(5(8)9)10-4(7)2-6/h3,6H,2H2,1H3,(H,8,9)
Topological polar surface area: 83.8
XLogP: -0.5
The molecule is a member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional ethyl and octyl substituents at positions 5 and 6 respectively. A fungicide for the control of late blight and downey mildew on potatoes and other crops including vines. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of triazolopyrimidines and an aromatic amine.
IUPAC name: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILES: CCCCCCCCc1c(CC)nc2ncnn2c1N
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][O][N]
InChI: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3
Topological polar surface area: 69.1
XLogP: 4.6
The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-xylopyranoside. It is a glycoside and a glycosylglucose.
IUPAC name: (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][P][O][C@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7-,8-,9+,10-,11-/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a heptasaccharide composed of three mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[[(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-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](O[C@@H]3[C@@H](OC[C@H]4O[C@@H](O[C@@H]5[C@@H](OC[C@H]6O[C@H](OC[C@H]7OC(O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@H]5O)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[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][Branch2][N][O][C@@H1][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][C@@H1][Branch2][=Branch1][C][O][C][C@H1][O][C@@H1][Branch2][Ring2][P][O][C@@H1][C@@H1][Branch2][Ring1][S][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Ring1][O]
InChI: InChI=1S/C38H64O32/c39-1-8-15(43)22(50)28(56)35(62-8)69-31-24(52)17(45)10(3-41)65-38(31)70-30-23(51)16(44)9(2-40)63-37(30)60-7-14-20(48)27(55)34(67-14)68-29-21(49)11(4-42)64-36(29)59-6-13-19(47)26(54)33(66-13)58-5-12-18(46)25(53)32(57)61-12/h8-57H,1-7H2/t8-,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-,36+,37+,38-/m1/s1
Topological polar surface area: 504.0
XLogP: -11.3
The molecule is an organosulfonate salt that is the tetrasodium salt of 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid). It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an organosulfonate salt and an organic sodium salt. It contains a trypan blue(4-).
IUPAC name: tetrasodium;5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
SMILES: Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(N)c4c3[O-])c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(N)c2c1[O-].[Na+].[Na+].[Na+].[Na+]
SELFIES: [C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O-1][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O-1].[Na+1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
Topological polar surface area: 404.0
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 7-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic acid.
IUPAC name: 7-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyheptanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch1][=N][O][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring1][P][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C22H29NO7/c1-14-19(30-21(27)16-13-23-17-9-6-5-8-15(16)17)12-18(24)22(29-14)28-11-7-3-2-4-10-20(25)26/h5-6,8-9,13-14,18-19,22-24H,2-4,7,10-12H2,1H3,(H,25,26)/t14-,18+,19+,22+/m0/s1
Topological polar surface area: 118.0
XLogP: 2.9
The molecule is a disaccharide derivative obtained by formal condensation of the hydroxy group of linalool 3,6-oxide with the anomeric centre of beta-D-xylosyl-(1->6)-beta-D-glucose It has a role as a Camellia sinensis metabolite. It is a disaccharide derivative, a glycoside and a member of oxolanes.
IUPAC name: (3R,4S,5S,6R)-2-[2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yloxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES: C=CC1(C)CCC(C(C)(C)OC2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O1
SELFIES: [C][=C][C][Branch1][C][C][C][C][C][Branch2][Ring2][=N][C][Branch1][C][C][Branch1][C][C][O][C][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][O][Ring2][Ring1][=C]
InChI: InChI=1S/C21H36O11/c1-5-21(4)7-6-12(31-21)20(2,3)32-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3/t10-,11-,12?,13+,14-,15+,16-,17-,18+,19?,21?/m1/s1
Topological polar surface area: 168.0
XLogP: -2.2
The molecule is the radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2.
IUPAC name: silicon-31
SMILES: [31Si]
SELFIES: [31Si]
InChI: InChI=1S/Si/i1+3
Topological polar surface area: 0.0
The molecule is a dicarboxylic acid monoanion. It is a conjugate base of a cyclobutane-1,1-dicarboxylic acid. It is a conjugate acid of a cyclobutane-1,1-dicarboxylate(2-).
IUPAC name: 1-carboxycyclobutane-1-carboxylate
SMILES: O=C([O-])C1(C(=O)O)CCC1
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1
Topological polar surface area: 77.4
XLogP: 1.0
The molecule is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene It is an epoxide and an olefinic compound.
IUPAC name: 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILES: CC(C)=CCC/C(C)=C/CCC1OC1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][C][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C15H26O/c1-12(2)8-6-9-13(3)10-7-11-14-15(4,5)16-14/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+
Topological polar surface area: 12.5
XLogP: 4.7
The molecule is a pyridone that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxopropyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It is a conjugate acid of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate.
IUPAC name: 5-(3-carboxy-3-oxopropyl)-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid
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][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)
Topological polar surface area: 141.0
XLogP: -1.0
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-9-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid and an oscr#3.
IUPAC name: (E)-9-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxynon-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch1][#C][O][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C24H31NO7/c1-16-21(32-23(29)18-15-25-19-11-8-7-10-17(18)19)14-20(26)24(31-16)30-13-9-5-3-2-4-6-12-22(27)28/h6-8,10-12,15-16,20-21,24-26H,2-5,9,13-14H2,1H3,(H,27,28)/b12-6+/t16-,20+,21+,24+/m0/s1
Topological polar surface area: 118.0
XLogP: 3.9
The molecule is a dipeptide consisting of L-histidine substituted on the alpha and tele (tele) nitrogens by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.
IUPAC name: (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Branch1][=C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][S][C][C][=C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H21N9O12/c24-21(33)6-4-16(23(35)36)27-22(34)17(26-15-3-1-13(29(37)38)8-19(15)31(41)42)7-12-10-28(11-25-12)18-5-2-14(30(39)40)9-20(18)32(43)44/h1-3,5,8-11,16-17,26H,4,6-7H2,(H2,24,33)(H,27,34)(H,35,36)/t16-,17-/m0/s1
Topological polar surface area: 323.0
XLogP: 1.7
The molecule is the dianion of 1D-myo-inositol 3-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 3-phosphate.
IUPAC name: [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][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]
InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4-,5-,6?/m0/s1
Topological polar surface area: 174.0
XLogP: -5.0
The molecule is a benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). It has a role as a neurotoxin, a human metabolite and a drug metabolite. It is a primary amino compound, a benzenetriol and a catecholamine. It derives from a dopamine.
IUPAC name: 5-(2-aminoethyl)benzene-1,2,4-triol
SMILES: NCCc1cc(O)c(O)cc1O
SELFIES: [N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
Topological polar surface area: 86.7
XLogP: 0.2
The molecule is an organic anion that is the conjugate base of isoaspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an isoaspulvinone E.
IUPAC name: (2E)-4-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-5-oxofuran-3-olate
SMILES: O=C1O/C(=C/c2ccc([O-])cc2)C(O)=C1c1ccc(O)cc1
SELFIES: [O][=C][O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9+
Topological polar surface area: 89.8
XLogP: 3.3
The molecule is tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a vinylacetyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-but-3-enoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C=CCC(=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][=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/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 400.0
XLogP: -5.2
The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 42:1 and a sphingomyelin d18:1. It derives from a tetracosanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+/t45-,46+/m0/s1
Topological polar surface area: 108.0
XLogP: 16.6
The molecule is a fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid. It has a role as a human metabolite. It derives from a butan-1-ol and an oleic acid.
IUPAC name: butyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C]
InChI: InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
Topological polar surface area: 26.3
XLogP: 8.8
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,14,17,20,23,26,29-heptaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC/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][/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][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/C53H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,33-32+/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 400.0
XLogP: 5.5
The molecule is a member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias. It has a role as an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of 1-benzofurans, a tertiary amino compound, a sulfonamide, an aromatic ketone and an aromatic ether.
IUPAC name: N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILES: CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
SELFIES: [C][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
Topological polar surface area: 97.2
XLogP: 7.2