introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a clofencet(1-).
IUPAC name: potassium;2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate
SMILES: CCc1c(C(=O)[O-])c(=O)cnn1-c1ccc(Cl)cc1.[K+]
SELFIES: [C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[K+1]
InChI: InChI=1S/C13H11ClN2O3.K/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1
Topological polar surface area: 72.8
The molecule is a lipid IVA oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.
IUPAC name: (2R,4R,5R,6S)-6-[(1R)-1-[2-azaniumylethoxy(oxido)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonatooxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonatooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OP(=O)(O)OCCN)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][=Branch1][N][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch2][Ring2][N][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][Ring1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][Branch1][C@H1][Ring2][Branch2][=C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-6/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1
Topological polar surface area: 709.0
XLogP: 7.2
The molecule is dianion of 3'-dephospho-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3'-dephospho-CoA.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C([O-])=NCCC([O-])=NCCS
SELFIES: [C][C][Branch1][C][C][Branch2][Ring2][P][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S]
InChI: InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1
Topological polar surface area: 307.0
XLogP: -4.8
The molecule is an indane-derived stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and an antioxidant. It is a polyphenol, a stilbenoid and a member of indanes. It derives from a resveratrol.
IUPAC name: (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
SMILES: Oc1ccc(/C=C2/c3cc(O)cc(O)c3[C@@H](c3ccc(O)cc3)[C@@H]2c2cc(O)cc(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1
Topological polar surface area: 121.0
XLogP: 4.9
The molecule is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as a plant metabolite and an anti-inflammatory agent. It is a sesquiterpene lactone, a triterpenoid and an organic heteroheptacyclic compound.
IUPAC name: (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione
SMILES: CC1=C[C@@H]2[C@H]3[C@H](C(C)=C4[C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@@H]43)[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13
SELFIES: [C][C][=C][C@@H1][C@H1][C@H1][Branch2][Ring2][C][C][Branch1][C][C][=C][C@H1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][=C][Ring2][Ring1][C][C@@][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][Branch1][C@@][Branch1][C][C][Branch1][C][O][C][C][C@H1][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][#Branch1][Ring1][=C]
InChI: InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
Topological polar surface area: 93.1
XLogP: 2.2
The molecule is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-methyl-L-glutamic acid.
IUPAC name: (2S)-2-(methylazaniumyl)pentanedioate
SMILES: CN[C@@H](CCC(=O)[O-])C(=O)O
SELFIES: [C][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1
Topological polar surface area: 96.9
XLogP: -1.7
The molecule is a CDP-4-dehydro-6-deoxy-D-glucose(2-) in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a conjugate base of a CDP-4-dehydro-6-deoxy-alpha-D-glucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=N)nc3[O-])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][N][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][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 283.0
XLogP: -6.2
The molecule is a monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone.
IUPAC name: (1R,4aR,6aR,7S,9aS)-7,8-dimethyl-2-oxospiro[4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate
SMILES: CC1=C[C@@]23[C@H](C=C(C(=O)[O-])[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C
SELFIES: [C][C][=C][C@@][C@H1][Branch2][Ring1][#Branch2][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][Branch2][C][O][C][=Branch1][C][=O][C@][Ring1][=N][C][O][Ring1][Ring1][C@@H1][Ring2][Ring1][C][C]
InChI: InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1
Topological polar surface area: 79.0
XLogP: 1.2
The molecule is a quercetin O-glucoside that is quercetin attached to a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a quercetin O-glucoside, a tetrahydroxyflavone and a tetrasaccharide derivative.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][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][Branch1][P][Ring1][Branch2]
InChI: InChI=1S/C39H50O27/c40-6-16-21(45)26(50)30(54)36(62-16)58-7-17-22(46)27(51)31(55)37(63-17)59-8-18-23(47)28(52)32(56)38(64-18)60-9-19-24(48)29(53)33(57)39(65-19)66-35-25(49)20-14(44)4-11(41)5-15(20)61-34(35)10-1-2-12(42)13(43)3-10/h1-5,16-19,21-24,26-33,36-48,50-57H,6-9H2/t16-,17-,18-,19-,21-,22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33-,36-,37-,38-,39+/m1/s1
Topological polar surface area: 444.0
XLogP: -6.1
The molecule is a fluorocyclopentenylcytosine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
IUPAC name: [(4S,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4,5-dihydroxycyclopenten-1-yl]methyl phosphate
SMILES: N=c1ccn(C2C(F)=C(COP(=O)([O-])O)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][O][C][C][Branch1][C][F][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][=N][O][C][Branch1][C][O-1][=N][Ring2][Ring1][Branch1]
InChI: InChI=1S/C10H13FN3O7P/c11-6-4(3-21-22(18,19)20)8(15)9(16)7(6)14-2-1-5(12)13-10(14)17/h1-2,7-9,15-16H,3H2,(H2,12,13,17)(H2,18,19,20)/p-2/t7?,8-,9+/m1/s1
Topological polar surface area: 172.0
XLogP: -4.9
The molecule is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from alpha-D-ribose 1-triphosphate; it is the major species at pH 7.3. It is a conjugate base of an alpha-D-ribose 5-triphosphate.
IUPAC name: [oxido-[oxido-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] phosphate
SMILES: O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5+/m1/s1
Topological polar surface area: 241.0
XLogP: -6.1
The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-valine. It is an acetamide and a dipeptide.
IUPAC name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILES: CSCC[C@H](N=C(C)O)C(O)=N[C@H](C(=O)O)C(C)C
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C12H22N2O4S/c1-7(2)10(12(17)18)14-11(16)9(5-6-19-4)13-8(3)15/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t9-,10-/m0/s1
Topological polar surface area: 121.0
XLogP: 0.0
The molecule is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid. It is an arsenite ion and a divalent inorganic anion. It is a conjugate base of an arsenite(1-). It is a conjugate acid of an arsenite(3-).
IUPAC name: hydrogen arsorite
SMILES: [O-][As]([O-])O
SELFIES: [O-1][As][Branch1][C][O-1][O]
InChI: InChI=1S/AsHO3/c2-1(3)4/h2H/q-2
Topological polar surface area: 66.4
The molecule is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, a tertiary amino compound and a member of monofluorobenzenes. It derives from a paroxetine.
IUPAC name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-methylpiperidine
SMILES: CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1
SELFIES: [C][N][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1
Topological polar surface area: 30.9
XLogP: 4.0
The molecule is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a benzoate ester, a member of phenols and an aromatic ether. It derives from a vanillic acid.
IUPAC name: methyl 4-hydroxy-3-methoxybenzoate
SMILES: COC(=O)c1ccc(O)c(OC)c1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
Topological polar surface area: 55.8
XLogP: 1.8
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4,7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 389.0
XLogP: 4.5
The molecule is dianion of L-erythrulose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-erythrulose 1-phosphate. It is an enantiomer of a D-erythrulose 1-phosphate(2-).
IUPAC name: [(3S)-3,4-dihydroxy-2-oxobutyl] phosphate
SMILES: O=C(COP(=O)([O-])[O-])[C@@H](O)CO
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.3
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfonic acid groups of Amido Black 10B (acid form). It has a role as a histological dye. It is a conjugate base of an Amido Black 10B (acid form).
IUPAC name: 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate
SMILES: Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c([O-])c12
SELFIES: [N][C][=C][Branch2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O-1][=C][Ring2][Ring2][=Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/p-2
Topological polar surface area: 273.0
XLogP: 3.4
The molecule is the D-enantiomer of alaninate. It has a role as a human metabolite. It is a conjugate base of a D-alanine. It is an enantiomer of a L-alaninate.
IUPAC name: (2R)-2-aminopropanoate
SMILES: C[C@@H](N)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1
Topological polar surface area: 66.2
XLogP: -2.4
The molecule is a glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2R,3S)-glycopyrronium bromide.
IUPAC name: [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide
SMILES: C[N+]1(C)CC[C@@H](OC(=O)[C@@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
SELFIES: [C][N+1][Branch1][C][C][C][C][C@@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1].[Br-1]
InChI: InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,19-;/m1./s1
Topological polar surface area: 46.5
The molecule is a 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
IUPAC name: 4-hydroxy-5-methyl-6-pentadecylpyran-2-one
SMILES: CCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Ring1][Branch2][C]
InChI: InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3
Topological polar surface area: 46.5
XLogP: 7.7
The molecule is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has a role as an explosive and a fungal xenobiotic metabolite.
IUPAC name: 2-methyl-3,5-dinitroaniline
SMILES: Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [C][C][=C][Branch1][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
Topological polar surface area: 118.0
XLogP: 1.1
The molecule is a phenylpropanoid that is the acetate ester of trans-isoeugenol. It is a phenylpropanoid, a monomethoxybenzene and a member of phenyl acetates. It derives from a trans-isoeugenol.
IUPAC name: [2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate
SMILES: C/C=C/c1ccc(OC(C)=O)c(OC)c1
SELFIES: [C][/C][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N]
InChI: InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+
Topological polar surface area: 35.5
XLogP: 2.4
The molecule is conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group It is a conjugate base of a gibberellin A3 O-beta-D-glucoside.
IUPAC name: (1R,2R,5S,8S,9S,10R,11S,12S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][=C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@][Branch1][C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][=C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1
Topological polar surface area: 186.0
XLogP: -0.7