introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the 6-O-phospho derivative of dihydrostreptomycin. It derives from a dihydrostreptomycin. It is a conjugate base of a dihydrostreptomycin 6-phosphate(1+).
IUPAC name: [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate
SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
SELFIES: [C][N][C@@H1][C@H1][Branch2][Branch1][=N][O][C@H1][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][P][N][C][=Branch1][C][=N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][N][Branch1][C][O][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1
Topological polar surface area: 386.0
XLogP: -11.6
The molecule is a glycolipid, an alpha-L-rhamnosyl-alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is a glycolipid and an alpha-L-rhamnoside. It is a conjugate acid of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate.
IUPAC name: 3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoyloxy]decanoic acid
SMILES: CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][C][C][C][C][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
Topological polar surface area: 202.0
XLogP: 3.6
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cochalic acid. The major species at pH 7.3. It is a conjugate base of a cochalic acid.
IUPAC name: (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: CC1(C)CC[C@]2(C(=O)[O-])[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][N][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1
Topological polar surface area: 80.6
XLogP: 7.5
The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. It is a trisaccharide and a beta-D-glucoside. It derives from a beta-D-galactose.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[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][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@@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@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)33-14-9(24)6(3-21)30-16(29)15(14)34-18-13(28)11(26)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding beta-D-glucopyranoside and alpha-D-glucopyranoside, respectively. It is a beta-D-glucoside, an alpha-D-glucoside and a glucotriose.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][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][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group. It derives from a 1,4-benzoquinone.
IUPAC name: 2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILES: CC(C)=CCC1=CC(=O)C=CC1=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3
Topological polar surface area: 34.1
XLogP: 2.0
The molecule is a member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has a role as a fungal metabolite. It is an anthracenone and a member of phenols.
IUPAC name: 1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
SMILES: Cc1cc(O)c2c(c1)Cc1cc(O)cc(O)c1C2=O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O]
InChI: InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
Topological polar surface area: 77.8
XLogP: 3.2
The molecule is the conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3. It is a conjugate base of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate.
IUPAC name: [(2R,3S,5R,6S)-4-(diaminomethylideneazaniumyl)-2,3,5,6-tetrahydroxycyclohexyl] phosphate
SMILES: N=C(N)NC1[C@@H](O)[C@H](O)C(OP(=O)([O-])O)[C@H](O)[C@H]1O
SELFIES: [N][=C][Branch1][C][N][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 219.0
XLogP: -5.9
The molecule is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol, an aromatic ketone and a beta-triketone.
IUPAC name: 8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILES: CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C(C)(C)O)C3)C1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][C][Ring2][Ring1][#C][Branch1][C][C][C]
InChI: InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3
Topological polar surface area: 80.7
XLogP: 6.7
The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-methylhexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoyl-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] 2-methylhexadecanethioate
SMILES: CCCCCCCCCCCCCCC(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][Branch1][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/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2)37(50)66-21-20-40-28(46)18-19-41-35(49)32(48)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-31(61-63(51,52)53)30(47)36(60-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,47-48H,5-23H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t26?,27-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 389.0
XLogP: 2.3
The molecule is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has R configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (S)-temafloxacin.
IUPAC name: 1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILES: C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1
SELFIES: [C][C@@H1][C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][N][Ring2][Ring1][=N]
InChI: InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m1/s1
Topological polar surface area: 72.9
XLogP: 0.6
The molecule is a pyridinedicarboxylate. It derives from a cinchomeronate(2-). It is a conjugate base of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid. It is a tautomer of a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.
IUPAC name: 4-carboxy-6-methyl-5-oxidopyridine-3-carboxylate
SMILES: Cc1ncc(C(=O)[O-])c(C(=O)O)c1[O-]
SELFIES: [C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][O-1]
InChI: InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2
Topological polar surface area: 113.0
XLogP: 1.8
The molecule is a 26-oxo steroid resulting from the oxidation of the terminal methyl group of 4beta,26-dihydroxycholesterol to the corresponding aldehyde. It has a role as a human xenobiotic metabolite. It is a 26-oxo steroid, a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (2R,6R)-6-[(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanal
SMILES: C[C@H](CCC[C@@H](C)C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][#Branch2][C][C][C][C@@H1][Branch1][C][C][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,16-22,24-25,29-30H,5-8,10-15H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.9
The molecule is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as an antibacterial agent, a protic solvent, a metabolite, a solvent and an astringent. It is a conjugate acid of a formate.
IUPAC name: formic acid
SMILES: O=CO
SELFIES: [O][=C][O]
InChI: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
Topological polar surface area: 37.3
XLogP: -0.2
The molecule is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a hydroxy group at position 3, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic, anticholinergic and antiserotonergic activities. It has a role as a metabolite, an antineoplastic agent, a cholinergic antagonist and a serotonergic antagonist. It is an 11-oxo steroid, a 7-oxo steroid, a 3alpha-hydroxy steroid, a steroid acid and a monocarboxylic acid.
IUPAC name: (6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)O
SELFIES: [C][=C][Branch2][Ring2][P][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][N][C][=Branch1][C][=O][C][C@][Ring1][#Branch2][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring2][Ring1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-22,30H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,22-,28+,29-/m1/s1
Topological polar surface area: 91.7
XLogP: 5.6
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one which is substituted at positions 4 and 6 by hydroxy and acetonyl groups, respectively. It has a role as a fungal metabolite. It is a member of 2-pyranones and a ketone.
IUPAC name: 4-hydroxy-6-(2-oxopropyl)pyran-2-one
SMILES: CC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C8H8O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h3-4,10H,2H2,1H3
Topological polar surface area: 63.6
XLogP: -0.2
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid. It is a conjugate base of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid.
IUPAC name: (1Z,3Z)-3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate
SMILES: CC(=C/[O-])/C(O)=C/C(=O)C(=O)O
SELFIES: [C][C][=Branch1][Ring1][=C][/O-1][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,8-9H,1H3,(H,11,12)/p-1/b4-3-,5-2-
Topological polar surface area: 97.7
XLogP: 1.5
The molecule is the conjugate acid of (R)-reticuline; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-reticuline.
IUPAC name: (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES: COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CC[NH+]2C)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C][NH1+1][Ring1][=N][C][C][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1
Topological polar surface area: 63.4
XLogP: 3.0
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1.
IUPAC name: [(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@H]1Cc2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][=Branch1][#C][O][C@H1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring2][#Branch1][C@H1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring2][O][=C][Ring2][Ring1][=N][O][C@@H1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34+,35+/m0/s1
Topological polar surface area: 288.0
XLogP: 3.5
The molecule is a cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. It has a role as a GABA-gated chloride channel antagonist, an acaricide, an agrochemical and a persistent organic pollutant. It is a cyclodiene organochlorine insecticide and a cyclic sulfite ester.
IUPAC name: 1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
SMILES: O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
SELFIES: [O][=S][O][C][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl]
InChI: InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
Topological polar surface area: 54.7
XLogP: 3.8
The molecule is a dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has a role as an anti-inflammatory agent, an antineoplastic agent, an antioxidant, a hepatoprotective agent, an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor and a plant metabolite. It is a dihydroxyflavone and a 7-hydroxyflavonol.
IUPAC name: 5,7-dihydroxy-2-phenylchromen-4-one
SMILES: O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2]
InChI: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Topological polar surface area: 66.8
XLogP: 2.1
The molecule is a steroid sulfate oxoanion that is the conjugate base of 5alpha-dihydrotestosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5alpha-dihydrotestosterone sulfate.
IUPAC name: [(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] sulfate
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)[O-])CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 91.9
XLogP: 3.2
The molecule is a 5-fluorouridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3
IUPAC name: [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: O=c1nc([O-])c(F)cn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][Branch1][C][F][=C][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-2/t4-,5-,6-,8-/m1/s1
Topological polar surface area: 172.0
XLogP: -3.5
The molecule is a pyridinium salt that has N-hexadecylpyridinium as the cation and bromide as the anion. It has a role as a surfactant, an antiseptic drug and an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a pyridinium salt and a bromide salt.
IUPAC name: 1-hexadecylpyridin-1-ium;bromide
SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1].[Br-1]
InChI: InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
Topological polar surface area: 3.9
The molecule is an organic sodium salt that is the trisodium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). It has a role as a histological dye, a fluorochrome and an insulin-like growth factor receptor 1 antagonist. It contains an aurintricarboxylate.
IUPAC name: trisodium;5-[(E)-(3-carboxy-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
SMILES: O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O.[Na+].[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][O][=O].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C22H14O9.3Na/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;;/q;3*+1/p-3
Topological polar surface area: 178.0