introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group. It has a role as a nonionic surfactant. It is a polysorbate and a dodecanoate ester.
IUPAC name: 2-[2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OCCOCC(OCCO)[C@H]1OCC(OCCO)[C@H]1OCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][Branch1][Branch1][O][C][C][O][C@H1][O][C][C][Branch1][Branch1][O][C][C][O][C@H1][Ring1][=Branch2][O][C][C][O]
InChI: InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1
Topological polar surface area: 133.0
XLogP: 2.5
The molecule is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a diol.
IUPAC name: (4S,5E,7S,10E,13R)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILES: C/C1=C\CC[C@](C)(O)/C=C/[C@@](O)(C(C)C)CCC2=C[C@@H](C1)OC2=O
SELFIES: [C][/C][=C][\C][C][C@][Branch1][C][C][Branch1][C][O][/C][=C][/C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][=C][C@@H1][Branch1][Branch1][C][Ring2][Ring1][Ring2][O][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20-/m1/s1
Topological polar surface area: 66.8
XLogP: 2.8
The molecule is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (14R)-14-hydroxypentadecanoic acid.
IUPAC name: (3R,14R)-3,14-dihydroxypentadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H30O4/c1-13(16)10-8-6-4-2-3-5-7-9-11-14(17)12-15(18)19/h13-14,16-17H,2-12H2,1H3,(H,18,19)/t13-,14-/m1/s1
Topological polar surface area: 77.8
XLogP: 3.5
The molecule is a polyprenol phosphate that is the monophosphate derivative of phytol. It derives from a phytol. It is a conjugate acid of a phytyl phosphate(2-).
IUPAC name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dihydrogen phosphate
SMILES: C/C(=C\COP(=O)(O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][/C][=Branch1][N][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/b20-15+/t18-,19-/m1/s1
Topological polar surface area: 66.8
XLogP: 7.1
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of MoO2-molybdopterin cofactor. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a MoO2-molybdopterin cofactor.
IUPAC name: [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl phosphate;dioxomolybdenum(2+)
SMILES: N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2.[Mo+2].[O].[O]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][C][S-1][=C][Branch1][C][S][C@@H1][Ring1][=C][N][Ring2][Ring1][Ring1].[Mo+2].[OH0].[OH0]
InChI: InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-4/t2-,3+,9-;;;/m1.../s1
Topological polar surface area: 209.0
The molecule is an organic cation that is the conjugate acid of 5-nonyloxytryptamine, arising from selective protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-nonyloxytryptamine.
IUPAC name: 2-(5-nonoxy-1H-indol-3-yl)ethylazanium
SMILES: CCCCCCCCCOc1ccc2[nH]cc(CC[NH3+])c2c1
SELFIES: [C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][Ring2][C][C][NH3+1][C][Ring1][Branch2][=C][Ring1][N]
InChI: InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3/p+1
Topological polar surface area: 52.7
XLogP: 4.5
The molecule is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. It derives from a butyrate. It is a conjugate base of a L-2,4-diaminobutyric acid.
IUPAC name: (2S)-2,4-diaminobutanoate
SMILES: NCC[C@H](N)C(=O)[O-]
SELFIES: [N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1
Topological polar surface area: 92.2
XLogP: -4.0
The molecule is a flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, an adenosine A1 receptor antagonist, an anti-inflammatory agent, an antioxidant and a hypoglycemic agent. It is a flavone C-glycoside, a monosaccharide derivative, a polyphenol, a monomethoxyflavone and a dihydroxyflavone. It derives from an apigenin.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][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/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1
Topological polar surface area: 166.0
XLogP: 0.5
The molecule is an organic chloride salt having 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium as the counterion. It stains nuclei green and is sometimes used as a counterstain to red or purple primary stains. It has a role as a fluorochrome and a histological dye. It contains a 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium.
IUPAC name: [7-(dimethylamino)-4-nitrophenothiazin-3-ylidene]-dimethylazanium;chloride
SMILES: CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1.[Cl-]
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][N][=S+1][C][Ring1][S][=C][Ring2][Ring1][Ring2].[Cl-1]
InChI: InChI=1S/C16H17N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9H,1-4H3;1H/q+1;/p-1
Topological polar surface area: 89.7
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 2-hydroxy-3-methylbutyric acid.
IUPAC name: 2-hydroxy-3-methylbutanoate
SMILES: CC(C)C(O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1
Topological polar surface area: 60.4
XLogP: 1.2
The molecule is a iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has a role as a biological pigment. It derives from a pulcherriminic acid.
IUPAC name: 1,4-dihydroxy-3,6-bis(2-methylpropyl)pyrazine-1,4-diium-2,5-diol;iron
SMILES: CC(C)CC1=C(O)[NH+](O)C(CC(C)C)=C(O)[N+]1=O.[Fe].[Fe]
SELFIES: [C][C][Branch1][C][C][C][C][=C][Branch1][C][O][NH1+1][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][N+1][Ring1][=N][=O].[Fe].[Fe]
InChI: InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17;;/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18);;/p+2
Topological polar surface area: 88.7
The molecule is the L-enantiomer of histidinium(2+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinium(1+). It is an enantiomer of a D-histidinium(2+).
IUPAC name: [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium
SMILES: [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O
SELFIES: [NH3+1][C@@H1][Branch1][=Branch2][C][C][=C][NH1+1][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m0/s1
Topological polar surface area: 94.9
XLogP: -3.1
The molecule is a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate obtained by deprotonation of the carboxy group of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid.
IUPAC name: 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetate
SMILES: O=C([O-])C[C@@]1(Cl)C=CC(=O)O1
SELFIES: [O][=C][Branch1][C][O-1][C][C@@][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1]
InChI: InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1/t6-/m1/s1
Topological polar surface area: 66.4
XLogP: 0.9
The molecule is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has a role as a hypoglycemic agent, an EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor, a vasodilator agent, an antifungal agent, a flavouring agent, a plant metabolite and a sensitiser. It is a 3-phenylprop-2-enal and a member of cinnamaldehydes.
IUPAC name: (E)-3-phenylprop-2-enal
SMILES: O=C/C=C/c1ccccc1
SELFIES: [O][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
Topological polar surface area: 17.1
XLogP: 1.9
The molecule is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate.
IUPAC name: [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate
SMILES: O=P([O-])([O-])OCC1(O)O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C][Branch1][C][O][O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O]
InChI: InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1
Topological polar surface area: 208.0
XLogP: -5.2
The molecule is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z,15Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from an alpha-linolenic acid and an oleic acid.
IUPAC name: [(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
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@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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,42H,6-7,9,11-13,15,17-19,24-41H2,1-5H3/b10-8-,16-14-,22-20-,23-21-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.4
The molecule is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
SMILES: C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O
SELFIES: [C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Branch1][C][O][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1
Topological polar surface area: 271.0
XLogP: -5.7
The molecule is a substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is a carboxamidine and a substituted diphenylfuran. It derives from a hydride of a 2,5-diphenylfuran.
IUPAC name: N'-ethyl-4-[5-[4-(N'-ethylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide
SMILES: CCN=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NCC)cc3)o2)cc1
SELFIES: [C][C][N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][N][=N][C][C][C][=C][Ring1][O][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)
Topological polar surface area: 89.9
XLogP: 3.0
The molecule is conjugate base of 2,5-didehydro-D-gluconic acid. It derives from a D-gluconate. It is a conjugate base of a 2,5-didehydro-D-gluconic acid.
IUPAC name: (3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoate
SMILES: O=C([O-])C(=O)[C@@H](O)[C@H](O)C(=O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1
Topological polar surface area: 135.0
XLogP: -1.8
The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is pentanoyl. A synthetic modification of the natural ganglioside GM2.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(pentanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][=Branch2][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][C@H1][Ring2][Ring2][N][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][N][=C][Branch1][C][O][C][C][C][C]
InChI: InChI=1S/C54H95N3O26/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-31(64)30(57-37(67)21-8-6-2)27-76-51-44(72)43(71)46(35(25-60)78-51)80-52-45(73)49(47(36(26-61)79-52)81-50-39(56-29(4)63)42(70)41(69)34(24-59)77-50)83-54(53(74)75)22-32(65)38(55-28(3)62)48(82-54)40(68)33(66)23-58/h19-20,30-36,38-52,58-61,64-66,68-73H,5-18,21-27H2,1-4H3,(H,55,62)(H,56,63)(H,57,67)(H,74,75)/b20-19+/t30-,31+,32-,33+,34+,35+,36+,38+,39+,40+,41-,42+,43+,44+,45+,46+,47-,48+,49+,50-,51+,52-,54-/m0/s1
Topological polar surface area: 461.0
XLogP: -1.4
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a member of phenols and a member of dihydrochalcones.
IUPAC name: 1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-4-(3-phenylpropanoyl)xanthen-9-one
SMILES: O=C(CCc1ccccc1)c1c(O)c(Cc2ccccc2O)c(O)c2c(=O)c3ccccc3oc12
SELFIES: [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][=Branch2][=Ring1][O]
InChI: InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2
Topological polar surface area: 104.0
XLogP: 6.5
The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has a role as an allergen and a curing agent. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
IUPAC name: 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILES: CC12CCCCC1C(=O)OC2=O
SELFIES: [C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3
Topological polar surface area: 43.4
XLogP: 1.5
The molecule is a monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a monocarboxylic acid, a beta-hydroxy ketone, an enol and a member of cyclopropanes.
IUPAC name: 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylic acid
SMILES: O=C1CC(C(=O)O)CC(=O)C1=C(O)C1CC1
SELFIES: [O][=C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Branch1][C][O][C][C][C][Ring1][Ring1]
InChI: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)
Topological polar surface area: 91.7
XLogP: 0.2
The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl substituent at C-3 and by hydroxy groups at C-1, C-2 and C-8. It derives from a chrysophanol.
IUPAC name: 1,2,8-trihydroxy-3-methylanthracene-9,10-dione
SMILES: Cc1cc2c(c(O)c1O)C(=O)c1c(O)cccc1C2=O
SELFIES: [C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][S][=O]
InChI: InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3
Topological polar surface area: 94.8
XLogP: 2.7
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][/C][=C][\O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,33,36,40H,3-12,14,16-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-18-,36-33-/t40-/m1/s1
Topological polar surface area: 117.0
XLogP: 11.1
The molecule is a hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, an oxoisoflavone and a member of 1,4-benzoquinones.
IUPAC name: 2-(7-hydroxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILES: COC1=CC(=O)C(c2coc3cc(O)ccc3c2=O)=CC1=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3
Topological polar surface area: 89.9
XLogP: 1.1
The molecule is a glycerol 1-phosphate(2-) that is the dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as an archaeal metabolite. It is a conjugate base of a sn-glycerol 1-phosphate.
IUPAC name: [(2S)-2,3-dihydroxypropyl] phosphate
SMILES: O=P([O-])([O-])OC[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1
Topological polar surface area: 113.0
XLogP: -3.0
The molecule is a tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is a glycine derivative, an amino dicarboxylic acid, a member of phosphonic acids and a tertiary amino compound.
IUPAC name: 2-[carboxymethyl(phosphonomethyl)amino]acetic acid
SMILES: O=C(O)CN(CC(=O)O)CP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
Topological polar surface area: 135.0
XLogP: -4.6
The molecule is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
IUPAC name: 2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid
SMILES: C=C(C(=O)O)C(CCCCCC(=O)OCC)C(=O)O
SELFIES: [C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18)
Topological polar surface area: 101.0
XLogP: 1.9
The molecule is a trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. It is a trivalent inorganic anion and a phosphite ion. It is a conjugate base of a hydrogenphosphite.
IUPAC name: phosphite
SMILES: [O-]P([O-])[O-]
SELFIES: [O-1][P][Branch1][C][O-1][O-1]
InChI: InChI=1S/O3P/c1-4(2)3/q-3
Topological polar surface area: 69.2
XLogP: -1.8