introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 3 has been substituted by a methyl group. It is a non-metabolisable glucose analogue that is not phosphorylated by hexokinase and is used as a marker to assess glucose transport by evaluating its uptake within various cells and organ systems. It derives from an aldehydo-D-glucose.
IUPAC name: (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-methoxyhexanal
SMILES: CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O
SELFIES: [C][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C][=O]
InChI: InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1
Topological polar surface area: 107.0
XLogP: -2.9
The molecule is a gamma-lactam that is 1,3-dihydro-2H-pyrrol-2-one in which the hydrogen at position 4 has been replaced by a hydroxy group. Despite its simple structure, it was not synthesised until 1972; earlier attempts were later shown to have resulted only in the formation of the isomer 5-imino-4,5-dihydrofuran-3-ol. It is an enol, a gamma-lactam and a member of pyrroles.
IUPAC name: 4-hydroxy-1,3-dihydropyrrol-2-one
SMILES: OC1=CN=C(O)C1
SELFIES: [O][C][=C][N][=C][Branch1][C][O][C][Ring1][=Branch1]
InChI: InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h2,6H,1H2,(H,5,7)
Topological polar surface area: 49.3
XLogP: -1.0
The molecule is an omega-hydroxy fatty acid ascaroside that is bhos#18 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#18 and a (3R)-3,11-dihydroxyundecanoic acid.
IUPAC name: (3R)-3-hydroxy-11-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyundecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Ring2][O][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C26H37NO8/c1-17-23(35-25(32)20-16-27-21-12-8-7-11-19(20)21)15-22(29)26(34-17)33-13-9-5-3-2-4-6-10-18(28)14-24(30)31/h7-8,11-12,16-18,22-23,26-29H,2-6,9-10,13-15H2,1H3,(H,30,31)/t17-,18+,22+,23+,26+/m0/s1
Topological polar surface area: 138.0
XLogP: 3.7
The molecule is a hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a homovanillic acid.
IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)acetate
SMILES: COc1cc(CC(=O)O)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O-1]
InChI: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/p-1
Topological polar surface area: 69.6
XLogP: 1.0
The molecule is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (+)-(11R,2'S)-erythro-mefloquine.
IUPAC name: (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol
SMILES: O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
SELFIES: [O][C@@H1][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1
Topological polar surface area: 45.2
XLogP: 3.6
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
IUPAC name: [(1S,2S,4S,5R,7E,9S,11E,14R,15R)-5-acetyloxy-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C/C(C)=C/C[C@H](OC(C)=O)/C(C)=C/C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][/C][Branch1][C][C][=C][/C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][O][C@@H1][Ring2][Ring1][O][Ring1][Ring2]
InChI: InChI=1S/C24H32O8/c1-12-7-9-18(29-15(4)25)13(2)8-10-19(30-16(5)26)24(6)22(32-24)21-20(17(27)11-12)14(3)23(28)31-21/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t17-,18+,19-,20-,21+,22+,24+/m1/s1
Topological polar surface area: 112.0
XLogP: 1.7
The molecule is a 15-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.
IUPAC name: [(3S,6S,9S,12R,13R,14R,15R)-13-hydroxy-6-[(1R)-1-hydroxyethyl]-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate
SMILES: CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](C(C)C)N=C(O)[C@H](C)[C@H](O)[C@H]1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][C]
InChI: InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(40)23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-27)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1
Topological polar surface area: 180.0
XLogP: 7.0
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a diol.
IUPAC name: [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][Cl][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][S][C][C@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Ring2][Ring1][P][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C29H41ClO10/c1-7-16(2)26(35)40-22-8-9-28(36,14-30)29(15-38-18(4)31)23(39-19(5)32)10-17(3)27(6,25(22)29)12-21(33)20-11-24(34)37-13-20/h7,11,17,21-23,25,33,36H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1
Topological polar surface area: 146.0
XLogP: 2.5
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively; major species at pH 7.3. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-azaniumylethyl phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-20-23(31-22(2)25)21-30-32(26,27)29-19-17-24/h23H,3-21,24H2,1-2H3,(H,26,27)/t23-/m1/s1
Topological polar surface area: 122.0
XLogP: 5.5
The molecule is an organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone E.
IUPAC name: (2Z)-4-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-5-oxofuran-3-olate
SMILES: O=C1O/C(=C\c2ccc([O-])cc2)C(O)=C1c1ccc(O)cc1
SELFIES: [O][=C][O][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9-
Topological polar surface area: 89.8
XLogP: 3.3
The molecule is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
IUPAC name: [(2R)-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20+,21+,22-,23-,24-,25+/m1/s1
Topological polar surface area: 256.0
XLogP: 0.5
The molecule is halogenated cyanine compound that binds nucleic acids. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye.
IUPAC name: (2Z)-2-[(2-chloro-1-phenylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole;iodide
SMILES: CN1C(=Cc2cc(=[Cl+])n(-c3ccccc3)c3ccccc23)Sc2ccccc21.[I-]
SELFIES: [C][N][C][=Branch2][Ring1][=N][=C][C][=C][C][=Branch1][C][=Cl+1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O].[I-1]
InChI: InChI=1S/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1
Topological polar surface area: 32.4
The molecule is a naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.
IUPAC name: naphthalene-2,7-disulfonic acid
SMILES: O=S(=O)(O)c1ccc2ccc(S(=O)(=O)O)cc2c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)
Topological polar surface area: 126.0
XLogP: -0.6
The molecule is an alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer). It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.
IUPAC name: (6S)-6-methyloctan-1-ol
SMILES: CC[C@H](C)CCCCCO
SELFIES: [C][C][C@H1][Branch1][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C9H20O/c1-3-9(2)7-5-4-6-8-10/h9-10H,3-8H2,1-2H3/t9-/m0/s1
Topological polar surface area: 20.2
XLogP: 3.2
The molecule is a 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-7,8-dihydrobiopterin.
IUPAC name: 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one
SMILES: C[C@H](O)[C@H](O)C1=Nc2c(O)nc(=N)[nH]c2NC1
SELFIES: [C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][Ring1][N]
InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1
Topological polar surface area: 132.0
XLogP: -2.2
The molecule is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid.
IUPAC name: (E)-4-[(1R,2R,21R,23S)-16-hydroxy-20-methoxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,9(14),10,12,15-hexaen-23-yl]-2-methylbut-2-enoic acid
SMILES: C=CC(C)(C)c1c2c(c(O)c3c1OC(C)(C)c1ccc(C)cc1-3)C(=O)C1C(OC)[C@H]3C[C@@H]4C(C)(C)O[C@](C/C=C(\C)C(=O)O)(C3=O)[C@]14O2
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch2][Ring1][=C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][C][C][Branch1][Ring1][O][C][C@H1][C][C@@H1][C][Branch1][C][C][Branch1][C][C][O][C@][Branch1][N][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][Branch1][Branch1][C][Ring1][S][=O][C@][Ring2][Ring1][=Branch1][Ring1][S][O][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C39H44O9/c1-11-35(4,5)27-31-24(20-16-18(2)12-13-22(20)36(6,7)46-31)28(40)25-29(41)26-30(45-10)21-17-23-37(8,9)48-38(33(21)42,15-14-19(3)34(43)44)39(23,26)47-32(25)27/h11-14,16,21,23,26,30,40H,1,15,17H2,2-10H3,(H,43,44)/b19-14+/t21-,23-,26?,30?,38-,39-/m1/s1
Topological polar surface area: 129.0
XLogP: 6.2
The molecule is a carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (5R)-carbapenem-3-carboxylate.
IUPAC name: (5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES: O=C(O)C1=CC[C@@H]2CC(=O)N12
SELFIES: [O][=C][Branch1][C][O][C][=C][C][C@@H1][C][C][=Branch1][C][=O][N][Ring1][Branch2][Ring1][Branch1]
InChI: InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1
Topological polar surface area: 57.6
XLogP: -0.3
The molecule is a very long-chain primary fatty alcohol that is hexacosan-1-ol substituted by a methyl group at psotion 24. It derives from a hexacosan-1-ol.
IUPAC name: 24-methylhexacosan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][Branch1][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][O]
InChI: InChI=1S/C27H56O/c1-3-27(2)25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28/h27-28H,3-26H2,1-2H3
Topological polar surface area: 20.2
XLogP: 13.0
The molecule is a bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a bufadienolide glycoside, a monosaccharide derivative, a steroid aldehyde, a 19-oxo steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a bufanolide.
IUPAC name: [(2S,3S,4R,6R)-2-[[(3S,5S,8R,9S,10S,11S,13R,14S,17R)-10-formyl-5,11,14-trihydroxy-13-methyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-methyloxan-4-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][C][O][C@@H1][Branch2][Branch1][=C][O][C@H1][C][C][C@][Branch1][Ring1][C][=O][C@H1][C@H1][Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C][C@][Ring1][=N][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][#Branch2][Branch1][C][O][C][Ring2][Ring1][#C][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1
Topological polar surface area: 186.0
XLogP: 0.1
The molecule is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by chloro groups. It is a metabolite of the agrochemical, chlorpyrifos. It is a chloropyridine and a pyridone.
IUPAC name: 3,6-dichloropyridine-2,5-dione
SMILES: O=C1C=C(Cl)C(=O)N=C1Cl
SELFIES: [O][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C5HCl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1H
Topological polar surface area: 46.5
XLogP: 1.3
The molecule is a hydroxycoumarin that is 7-hydroxycoumarin which is substituted at position 6 by a 3-methylbut-2-en-1-yl group. A natural product found in Citropsis articulata. It has a role as a plant metabolite.
IUPAC name: 7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
SMILES: CC(C)=CCc1cc2ccc(=O)oc2cc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][O][O]
InChI: InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
Topological polar surface area: 46.5
XLogP: 3.5
The molecule is a macrolide antibiotic produced by Streptomyces kitasatoensis, showing activity against a wide spectrum of pathogens. It has a role as a bacterial metabolite. It is a leucomycin and a macrolide antibiotic.
IUPAC name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
SELFIES: [C][O][C@@H1][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1
Topological polar surface area: 194.0
XLogP: 0.5
The molecule is a dianionic form of glycerone phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a dihydroxyacetone. It is a conjugate base of a dihydroxyacetone phosphate.
IUPAC name: (3-hydroxy-2-oxopropyl) phosphate
SMILES: O=C(CO)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is a hexadecenal containing a double bond at position 11 (the cis-stereoisomer). Major pheromone component detected in the whole-animal male Helicoverpa zea antennal preparations It has a role as a pheromone and an epitope.
IUPAC name: (Z)-hexadec-11-enal
SMILES: CCCC/C=C\CCCCCCCCCC=O
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-
Topological polar surface area: 17.1
XLogP: 6.1
The molecule is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid B. It is a conjugate base of a globostellatic acid B.
IUPAC name: (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
SMILES: COC(/C=C/C(C)(C)O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)[O-])[C@@H]3CC[C@]12C
SELFIES: [C][O][C][Branch1][O][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][C][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C33H48O7/c1-20(24(39-9)13-16-30(4,5)38)11-10-12-21(2)28-23(35)19-26-31(6)18-15-27(40-22(3)34)33(8,29(36)37)25(31)14-17-32(26,28)7/h10-13,16,24-27,38H,14-15,17-19H2,1-9H3,(H,36,37)/p-1/b12-10+,16-13+,20-11+,28-21+/t24?,25-,26+,27-,31+,32+,33-/m1/s1
Topological polar surface area: 113.0
XLogP: 6.4
The molecule is zwitterionic form of 3-hydroxy-4-methyl-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It derives from a 3-hydroxy-L-kynurenine zwitterion and a L-kynurenine zwitterion. It is an enantiomer of a 3-hydroxy-4-methyl-D-kynurenine zwitterion.
IUPAC name: (2S)-4-(2-amino-3-hydroxy-4-methylphenyl)-2-azaniumyl-4-oxobutanoate
SMILES: Cc1ccc(C(=O)C[C@H](N)C(=O)O)c(N)c1O
SELFIES: [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring1][#C][O]
InChI: InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1
Topological polar surface area: 131.0
XLogP: -1.5
The molecule is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups. It derives from a hydride of a fluoranthene.
IUPAC name: 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
SMILES: CCCCCCCCc1ccc(-c2c(-c3ccc(CCCCCCCC)cc3)c(-c3ccc(Br)cc3)c3c(c2-c2ccc(Br)cc2)-c2cccc4cccc-3c24)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch2][=Branch1][#Branch2][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][=C][Ring1][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][=Branch1][S][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Branch1][C]
InChI: InChI=1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3
Topological polar surface area: 0.0
XLogP: 20.5