introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1,7-bisphosphate(4-).
IUPAC name: [(2R)-2-hydroxy-2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-phosphonooxyoxan-2-yl]ethyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)[C@H]1OC(OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@H1][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7?/m1/s1
Topological polar surface area: 224.0
XLogP: -5.4
The molecule is zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a N-formyl-D-kynurenine.
IUPAC name: (2R)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate
SMILES: N[C@H](CC(=O)c1ccccc1N=CO)C(=O)O
SELFIES: [N][C@H1][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1
Topological polar surface area: 114.0
XLogP: -1.7
The molecule is a methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages. It is a methyl glycoside, a hexasaccharide derivative and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][N][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][#Branch1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C43H73N3O31/c1-11(53)44-20-26(59)33(17(8-50)70-38(20)66-4)74-42-31(64)36(24(57)15(6-48)68-42)77-40-22(46-13(3)55)28(61)35(19(10-52)72-40)75-43-32(65)37(25(58)16(7-49)69-43)76-39-21(45-12(2)54)27(60)34(18(9-51)71-39)73-41-30(63)29(62)23(56)14(5-47)67-41/h14-43,47-52,56-65H,5-10H2,1-4H3,(H,44,53)(H,45,54)(H,46,55)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+/m1/s1
Topological polar surface area: 522.0
XLogP: -11.7
The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 1.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[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](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring1][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][C][O][C@@H1][Ring2][=Branch1][=N][O]
InChI: InChI=1S/C45H75N3O34/c1-11(54)46-21-14(57)4-45(44(70)71,82-36(21)24(59)15(58)5-49)72-10-20-25(60)28(63)22(47-12(2)55)40(77-20)78-34-19(9-53)76-41(23(29(34)64)48-13(3)56)80-37-26(61)16(6-50)75-43(32(37)67)81-38-27(62)17(7-51)74-42(33(38)68)79-35-18(8-52)73-39(69)31(66)30(35)65/h14-43,49-53,57-69H,4-10H2,1-3H3,(H,46,54)(H,47,55)(H,48,56)(H,70,71)/t14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,45+/m0/s1
Topological polar surface area: 590.0
XLogP: -13.1
The molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. It derives from a 4-oxohex-2-enedioate. It is a conjugate base of a 2,5-dichloro-4-oxohex-2-enedioic acid.
IUPAC name: (Z)-2,5-dichloro-4-oxohex-2-enedioate
SMILES: O=C([O-])/C(Cl)=C/C(=O)C(Cl)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][Branch1][C][Cl][=C][/C][=Branch1][C][=O][C][Branch1][C][Cl][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/b2-1-
Topological polar surface area: 97.3
XLogP: 2.3
The molecule is a monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group. It derives from a malonamate. It is a conjugate base of a N-(3,4-dichlorophenyl)malonamic acid.
IUPAC name: 3-(3,4-dichloroanilino)-3-oxopropanoate
SMILES: O=C(O)CC([O-])=Nc1ccc(Cl)c(Cl)c1
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][C][O-1][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1
Topological polar surface area: 69.2
XLogP: 3.5
The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a butenolide, a tetrol, a secondary alcohol and a polyketide.
IUPAC name: 4-[2-hydroxy-7-[5-[(Z)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
SMILES: CCCCCCCCCCCC/C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][Branch1][C][O][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][=C][C][Branch1][C][C][O][C][Ring1][=Branch1][=O][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-
Topological polar surface area: 116.0
XLogP: 9.1
The molecule is a carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has a role as an antibacterial drug, an antibacterial agent and a drug allergen. It is a carbapenemcarboxylic acid, a pyrrolidinecarboxamide, an alpha,beta-unsaturated monocarboxylic acid and an organic sulfide.
IUPAC name: (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring2][S][C@@H1][C][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
Topological polar surface area: 136.0
XLogP: -2.4
The molecule is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an enol ether, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an indole alkaloid.
IUPAC name: (1R,9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES: C=CC(C)(C)[C@]12C=C(OC)C(=O)N3/C(=C/c4cnc[nH]4)C(O)=N[C@@]31N(OC)c1ccccc12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C@][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][/C][=Branch1][=Branch2][=C][/C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@][Ring1][N][Ring2][Ring1][Ring1][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m1/s1
Topological polar surface area: 99.8
XLogP: 3.4
The molecule is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It derives from a glycinamide.
IUPAC name: 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
SMILES: CCN(CC)CC(O)=Nc1c(C)cccc1C
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
Topological polar surface area: 32.299
XLogP: 2.3
The molecule is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.
IUPAC name: 7-methyloctanoic acid
SMILES: CC(C)CCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
Topological polar surface area: 37.3
XLogP: 3.3
The molecule is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A34, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A34.
IUPAC name: (1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1
Topological polar surface area: 107.0
XLogP: 1.4
The molecule is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. It derives from a scyllo-inositol. It is a conjugate base of a 2-deoxy-scyllo-inosamine(1+).
IUPAC name: (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
SMILES: N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1
Topological polar surface area: 107.0
XLogP: -3.0
The molecule is a docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid.
IUPAC name: 6-[3-[(1E,3E,5Z,7E,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hexanoate
SMILES: CC/C=C\CC(O)/C=C/C=C\C=C\C=C\C1OC1CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C][O][C][Ring1][Ring1][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-7,9-11,15-16,19-21,23H,2,8,12-14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,9-3-,15-10+,16-11+
Topological polar surface area: 72.9
XLogP: 5.1
The molecule is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of a proline.
IUPAC name: pyrrolidin-1-ium-2-carboxylic acid
SMILES: O=C(O)C1CCC[NH2+]1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][NH2+1][Ring1][Branch1]
InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1
Topological polar surface area: 53.9
XLogP: -2.5
The molecule is a member of the class of glycerophosphoglycerols that is sn-glycero-3-phospho-(1'-sn-glycerol) in which the hydroxy hydrogens at positions 1, 2 and 3' have been replaced by oleoyl groups. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-).
IUPAC name: [(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)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][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][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/C60H111O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56-57,61H,4-24,31-55H2,1-3H3,(H,65,66)/b28-25-,29-26-,30-27-/t56-,57+/m0/s1
Topological polar surface area: 155.0
XLogP: 20.5
The molecule is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has a role as a metabolite and an antidote. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a member of phenols.
IUPAC name: (1S,9S,10R)-6-hydroxy-16-methyl-10-(3-methylbut-2-enyl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione
SMILES: CC(C)=CC[C@]12C(=O)C=CC(=O)[C@]13CC(C)=C[C@H]2c1cc(O)ccc1O3
SELFIES: [C][C][Branch1][C][C][=C][C][C@][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][C][C][Branch1][C][C][=C][C@H1][Ring1][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][=C]
InChI: InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3/t17-,21-,22+/m0/s1
Topological polar surface area: 63.6
XLogP: 3.4
The molecule is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is a conjugate base of a L-3-aminobutanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(3S)-3-azaniumylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](N)CC(=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@H1][Branch1][C][N][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]
InChI: InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 428.0
XLogP: -8.8
The molecule is an oxo dicarboxylate and an alpha-amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
IUPAC name: (Z)-2-amino-3-[(E)-3-oxoprop-1-enyl]but-2-enedioate
SMILES: N/C(C(=O)[O-])=C(/C=C/C=O)C(=O)[O-]
SELFIES: [N][/C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch1][/C][=C][/C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1+,5-4-
Topological polar surface area: 123.0
XLogP: 0.8
The molecule is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a N,N,N-trimethylglycyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[2-(trimethylazaniumyl)acetyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(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)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-3/t15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 400.0
XLogP: -5.9
The molecule is a 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(S)-HETE(1-).
IUPAC name: (5Z,8Z,11Z,13S,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES: CCCCC/C=C\[C@H](O)/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-/t19-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens is replaced by a 1,2,4-triazol-3-yl group. It is a member of triazoles and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-3-(1H-1,2,4-triazol-5-yl)propanoic acid
SMILES: NC(Cc1nc[nH]n1)C(=O)O
SELFIES: [N][C][Branch1][=Branch2][C][C][N][=C][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)
Topological polar surface area: 105.0
XLogP: -3.3
The molecule is a dihydroxybenzoate that is the conjugate base of 5-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 5-methylorsellinic acid.
IUPAC name: 4-carboxy-5-hydroxy-2,3-dimethylphenolate
SMILES: Cc1c([O-])cc(O)c(C(=O)O)c1C
SELFIES: [C][C][=C][Branch1][C][O-1][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C]
InChI: InChI=1S/C9H10O4/c1-4-5(2)8(9(12)13)7(11)3-6(4)10/h3,10-11H,1-2H3,(H,12,13)/p-1
Topological polar surface area: 80.6
XLogP: 2.7
The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8-tetrahydroxytricosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a pentol and a member of 2-pyranones.
IUPAC name: (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8R)-2,4,6,8-tetrahydroxytricosyl]-2,3-dihydropyran-6-one
SMILES: CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@@H1][O][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3/t22-,23+,24+,25+,26+,27+/m1/s1
Topological polar surface area: 127.0
XLogP: 6.3