introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. It has a role as an environmental food contaminant and an antifungal agrochemical. It derives from a hydride of a biphenyl.
IUPAC name: 2-phenylphenol
SMILES: Oc1ccccc1-c1ccccc1
SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
Topological polar surface area: 20.2
XLogP: 3.1
The molecule is an oligosaccharide derivative consisting of two 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
IUPAC name: (2R,4aR,6R,7R,8R,8aR)-6-[6-[6-[[(2R,4aR,6R,7R,8R,8aR)-2-carboxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyldisulfanyl]hexoxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILES: C[C@@]1(C(=O)O)OC[C@H]2O[C@@H](OCCCCCCSSCCCCCCO[C@@H]3O[C@@H]4CO[C@@](C)(C(=O)O)O[C@@H]4[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O1
SELFIES: [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@H1][O][C@@H1][Branch2][Ring2][=N][O][C][C][C][C][C][C][S][S][C][C][C][C][C][C][O][C@@H1][O][C@@H1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O][Ring2][Ring2][#C]
InChI: InChI=1S/C30H50O16S2/c1-29(27(35)36)41-15-17-23(45-29)19(31)21(33)25(43-17)39-11-7-3-5-9-13-47-48-14-10-6-4-8-12-40-26-22(34)20(32)24-18(44-26)16-42-30(2,46-24)28(37)38/h17-26,31-34H,3-16H2,1-2H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,29-,30-/m1/s1
Topological polar surface area: 280.0
XLogP: -0.4
The molecule is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.
IUPAC name: 4-methyl-1,3-thiazole
SMILES: Cc1cscn1
SELFIES: [C][C][=C][S][C][=N][Ring1][Branch1]
InChI: InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
Topological polar surface area: 41.1
XLogP: 1.0
The molecule is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as gamma-linolenoyl (6Z,9Z,12Z-octadecatrienoyl). It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)(O)O
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][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-,13-12-/t20-/m1/s1
Topological polar surface area: 113.0
XLogP: 3.8
The molecule is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, a hydroxy group at position 7 and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and a tertiary alcohol. It derives from a (2S)-flavanone.
IUPAC name: (2S)-7-hydroxy-8-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: COc1cc(O)c(/C=C\C(C)(C)O)c2c1C(=O)C[C@@H](c1ccccc1)O2
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][O][/C][=C][\C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][=N][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N]
InChI: InChI=1S/C21H22O5/c1-21(2,24)10-9-14-15(22)11-18(25-3)19-16(23)12-17(26-20(14)19)13-7-5-4-6-8-13/h4-11,17,22,24H,12H2,1-3H3/b10-9-/t17-/m0/s1
Topological polar surface area: 76.0
XLogP: 2.9
The molecule is the trialkylammonium ion resulting from the protonation of the amino group of neopinone. It is a conjugate acid of a neopinone.
IUPAC name: (4R,7aR,12bS)-9-methoxy-3-methyl-2,3,4,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC=C4[C@@H](C2)[NH+](C)CC[C@]431
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][=C][C@@H1][Branch1][Ring2][C][Ring1][N][NH1+1][Branch1][C][C][C][C][C@][Ring1][Branch2][Ring1][S][Ring1][=N]
InChI: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1
Topological polar surface area: 40.0
XLogP: 1.7
The molecule is a fluorinated steroid, a cyclic ketal, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It has a role as an immunosuppressive agent, an anti-inflammatory drug and an anti-asthmatic drug.
IUPAC name: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
SELFIES: [C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C]
InChI: InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
Topological polar surface area: 93.1
XLogP: 2.5
The molecule is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. It derives from a succinate(2-). It is a conjugate base of a 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid.
IUPAC name: (2Z)-2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioate
SMILES: CC([O-])=N/C=C(\C(=O)[O-])C(CO)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][/C][=C][Branch1][=Branch1][\C][=Branch1][C][=O][O-1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-2/b5-2-
Topological polar surface area: 130.0
XLogP: -0.1
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose.
IUPAC name: [(2R,5S,6R)-5-azaniumyl-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3CC[C@H](N)[C@@H](C)O3)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring2][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C][C@H1][Branch1][C][N][C@@H1][Branch1][C][C][O][Ring1][Branch2][O][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#C][O-1]
InChI: InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-1/t9-,10+,11+,12-,13-,14-/m1/s1
Topological polar surface area: 224.0
XLogP: -3.5
The molecule is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine. It has a role as an Escherichia coli metabolite. It is a fructosamine and a glyco-amino acid. It is a conjugate base of a fructosyllysine(1+). It is a conjugate acid of a fructosyllysinate.
IUPAC name: (2S)-2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
SMILES: N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][C][C][N][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1
Topological polar surface area: 173.0
XLogP: -5.5
The molecule is a disaccharide consisting of beta-D-xylopyranose and D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is a glycoside and a glycosylglucose. It derives from a beta-D-xylose and a D-glucopyranose.
IUPAC name: (3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [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]
InChI: InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10?,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.7
The molecule is a pentadienoic acid with the double bonds at positions 2 and 4. It is a pentadienoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a penta-2,4-dienoate.
IUPAC name: (2E)-penta-2,4-dienoic acid
SMILES: C=C/C=C/C(=O)O
SELFIES: [C][=C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+
Topological polar surface area: 37.3
XLogP: 1.1
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (16S)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16S)-deshydroxymethyl-stemmadenine.
IUPAC name: methyl (1R,2S,16E)-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@@H](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@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-10-8-14(13)18(20(23)24-2)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/p+1/b13-3-/t14-,18-/m0/s1
Topological polar surface area: 46.5
XLogP: 2.7
The molecule is a member of the class of 1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organothiophosphate insecticide, an organochlorine insecticide, a carbamate ester and a member of 1,3-benzoxazoles.
IUPAC name: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILES: CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O]
InChI: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
Topological polar surface area: 105.0
XLogP: 4.4
The molecule is an aromatic amine and a monohydroxybenzoic acid. It has a role as a metabolite. It derives from a salicylic acid.
IUPAC name: 3-[3-[(1R,5S,6R,7S,9R,10S,12R)-3,12-dihydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILES: C[C@@]12O[C@H]3C[C@@H]1C[C@@]1(C=C(O)C(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)O)c4O)[C@H]31)[C@H]2O
SELFIES: [C][C@@][O][C@H1][C][C@@H1][Ring1][Branch1][C][C@@][Branch2][Branch1][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][O][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][O][C@H1][Ring2][Ring1][=N][Ring2][Ring1][=Branch2][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C24H27NO9/c1-22(6-5-15(28)25-16-12(26)4-3-11(17(16)29)20(31)32)18-14-7-10-8-24(18,9-13(27)19(22)30)21(33)23(10,2)34-14/h3-4,9-10,14,18,21,26-27,29,33H,5-8H2,1-2H3,(H,25,28)(H,31,32)/t10-,14+,18+,21+,22+,23-,24+/m1/s1
Topological polar surface area: 174.0
XLogP: 1.2
The molecule is an aromatic ketone that is 2,3-dihydro-1H-inden-1-one which is substituted at positions 2, 3, and 5 by (E)-benzylidene, cyclohexylamino, and bromine, respectively. A hyperactivator of fibroblast growth factor signaling in transgenic zebrafish that is devoid of developmental toxicity and restores defective MAPK activity caused by overexpression of DUSP1 and DUSP6 in mammalian cells. It has a role as an antineoplastic agent and an apoptosis inducer. It is a secondary amino compound, an aromatic ketone, an organobromine compound, an enone and a member of indanones.
IUPAC name: (2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-3H-inden-1-one
SMILES: O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21
SELFIES: [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H22BrNO/c23-16-11-12-18-19(14-16)21(24-17-9-5-2-6-10-17)20(22(18)25)13-15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17,21,24H,2,5-6,9-10H2/b20-13+
Topological polar surface area: 29.1
XLogP: 5.4
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-2,3-dihydrochromen-4-one
SMILES: C=C(C)CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)C(=C)C
SELFIES: [C][=C][Branch1][C][C][C][C][C@H1][Branch2][Ring2][Branch1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][Ring1][=C][=O][C][=Branch1][C][=C][C]
InChI: InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h7-8,10-11,15,23,26-29H,1,3,5-6,9,12H2,2,4H3/t15-,23+/m1/s1
Topological polar surface area: 107.0
XLogP: 6.1
The molecule is a bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human urinary metabolite and an EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It is a bile acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a C24-steroid, a trihydroxy-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of an ursocholate.
IUPAC name: (4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
Topological polar surface area: 98.0
XLogP: 3.6
The molecule is dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] phosphate
SMILES: C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[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-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][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)/p-2/t7-,8-,10-,11-,12-,14+/m1/s1
Topological polar surface area: 277.0
XLogP: -5.9
The molecule is an organic sodium salt comprising alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) ions and sodium ions in a 2:1 ratio. It contains an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).
IUPAC name: disodium;(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxylato-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O.[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O].[Na+1].[Na+1]
InChI: InChI=1S/C12H18O13.2Na/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21;;/h1-8,11-17,22H,(H,18,19)(H,20,21);;/q;2*+1/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-;;/m0../s1
Topological polar surface area: 229.0
The molecule is a phosphatidylcholine 29:0 in which the fatty acyl groups at positions 1 and 2 are specified as tetradecanoyl and pentadecanoyl respectively It has a role as a Papio hamadryas metabolite.
IUPAC name: [(2R)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C37H74NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/t35-/m1/s1
Topological polar surface area: 111.0
XLogP: 11.8
The molecule is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid. It derives from a dipicolinate(2-). It is a conjugate base of a 2,3,4,5-tetrahydrodipicolinic acid.
IUPAC name: 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate
SMILES: O=C([O-])C1=NC(C(=O)[O-])CCC1
SELFIES: [O][=C][Branch1][C][O-1][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2
Topological polar surface area: 92.6
XLogP: 1.1
The molecule is a pyridone that is 6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 2-carboxyethyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate.
IUPAC name: 5-(2-carboxyethyl)-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid
SMILES: O=C(O)CCc1c(O)cc(C(=O)O)nc1O
SELFIES: [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/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)
Topological polar surface area: 124.0
XLogP: -0.9
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#38-CoA; major species at pH 7.3. It is a conjugate base of an oscr#38-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][N][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][=C][O]
InChI: InChI=1S/C48H86N7O21P3S/c1-33-34(56)28-35(57)47(73-33)70-26-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-38(59)80-27-25-50-37(58)23-24-51-45(62)42(61)48(2,3)30-72-79(68,69)76-78(66,67)71-29-36-41(75-77(63,64)65)40(60)46(74-36)55-32-54-39-43(49)52-31-53-44(39)55/h31-36,40-42,46-47,56-57,60-61H,4-30H2,1-3H3,(H,50,58)(H,51,62)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t33-,34+,35+,36+,40+,41+,42-,46+,47+/m0/s1
Topological polar surface area: 459.0
XLogP: 2.4
The molecule is a phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties. It has a role as a herbicide and an EC 4.2.1.20 (tryptophan synthase) inhibitor. It is a member of phosphonic acids, an organic sulfide and a substituted aniline.
IUPAC name: 4-(2-aminophenyl)sulfanylbutylphosphonic acid
SMILES: Nc1ccccc1SCCCCP(=O)(O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)
Topological polar surface area: 109.0
XLogP: 0.6
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is a conjugate base of a malonyl-CoA methyl ester.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-(3-methoxy-3-oxopropanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: COC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(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][O][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][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/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,18-,19-,20?,24-/m1/s1
Topological polar surface area: 427.0
XLogP: -5.9