introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E,78E,82E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-docosaenyl] phosphono hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C110H180O7P2/c1-89(2)45-24-46-90(3)47-25-48-91(4)49-26-50-92(5)51-27-52-93(6)53-28-54-94(7)55-29-56-95(8)57-30-58-96(9)59-31-60-97(10)61-32-62-98(11)63-33-64-99(12)65-34-66-100(13)67-35-68-101(14)69-36-70-102(15)71-37-72-103(16)73-38-74-104(17)75-39-76-105(18)77-40-78-106(19)79-41-80-107(20)81-42-82-108(21)83-43-84-109(22)85-44-86-110(23)87-88-116-119(114,115)117-118(111,112)113/h45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87H,24-44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88H2,1-23H3,(H,114,115)(H2,111,112,113)/b90-47+,91-49+,92-51+,93-53+,94-55+,95-57+,96-59+,97-61+,98-63+,99-65+,100-67+,101-69+,102-71+,103-73+,104-75+,105-77+,106-79+,107-81+,108-83+,109-85+,110-87+
Topological polar surface area: 113.0
XLogP: 37.8
The molecule is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl groups at positions 1 and 2, and in which the and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester.
IUPAC name: [(2S)-2-[8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILES: CC/C=C\CC1C(=O)C=CC1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC1C=CC(=O)C1C/C=C\CC
SELFIES: [C][C][/C][=C][\C][C][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][/C][=C][\C][C]
InChI: InChI=1S/C45H70O12/c1-3-5-13-21-35-32(25-27-37(35)47)19-15-9-7-11-17-23-40(49)54-30-34(31-55-45-44(53)43(52)42(51)39(29-46)57-45)56-41(50)24-18-12-8-10-16-20-33-26-28-38(48)36(33)22-14-6-4-2/h5-6,13-14,25-28,32-36,39,42-46,51-53H,3-4,7-12,15-24,29-31H2,1-2H3/b13-5-,14-6-/t32?,33?,34-,35?,36?,39-,42+,43+,44-,45-/m1/s1
Topological polar surface area: 186.0
XLogP: 7.6
The molecule is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a N-sulfonylurea, an aminopyridine, a secondary amino compound and an aromatic primary alcohol. It derives from a torasemide.
IUPAC name: 1-[4-[3-(hydroxymethyl)anilino]pyridin-3-yl]sulfonyl-3-propan-2-ylurea
SMILES: CC(C)N=C(O)NS(=O)(=O)c1c[nH]ccc1=Nc1cccc(CO)c1
SELFIES: [C][C][Branch1][C][C][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)
Topological polar surface area: 129.0
XLogP: 1.4
The molecule is a tertiary alcohol that is propan-2-ol substituted by a 4-methoxyphenyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a monomethoxybenzene and a tertiary alcohol.
IUPAC name: 2-(4-methoxyphenyl)propan-2-ol
SMILES: COc1ccc(C(C)(C)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H14O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4-7,11H,1-3H3
Topological polar surface area: 29.5
XLogP: 2.0
The molecule is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,6R)-6-methyl-5-oxooxan-2-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3CCC(=O)[C@@H](C)O3)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Ring2][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][Branch2][O][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/t9-,11+,12-,13-,14-/m1/s1
Topological polar surface area: 208.0
XLogP: -2.8
The molecule is a pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. It has a role as an antiseptic drug and a surfactant. It is a chloride salt and an organic chloride salt. It contains a cetylpyridinium.
IUPAC name: 1-hexadecylpyridin-1-ium;chloride
SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
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].[Cl-1]
InChI: InChI=1S/C21H38N.ClH/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 a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes.
IUPAC name: 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
SMILES: OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
SELFIES: [O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
Topological polar surface area: 52.0
XLogP: 4.3
The molecule is a glycinyl ester obtained by the formal condensation of the carboxy group of glycine with methanol. It has a role as a metabolite.
IUPAC name: methyl 2-aminoacetate
SMILES: COC(=O)CN
SELFIES: [C][O][C][=Branch1][C][=O][C][N]
InChI: InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3
Topological polar surface area: 52.3
XLogP: -0.8
The molecule is an aci-nitro compound resulting from the tautomerisation of the nitro group of 3-nitropropanoic acid. It is a conjugate acid of a 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) and a 3-aci-nitropropanoate. It is a tautomer of a 3-nitropropanoic acid.
IUPAC name: N,3-dihydroxy-3-oxopropan-1-imine oxide
SMILES: O=C(O)CC=[N+]([O-])O
SELFIES: [O][=C][Branch1][C][O][C][C][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)
Topological polar surface area: 86.3
XLogP: -0.9
The molecule is an organophosphate oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups. It is a conjugate base of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA.
IUPAC name: [[[(2R,3S,4R,5R)-5-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)C([O-])=NCCC([O-])=NCCS
SELFIES: [C][C][Branch1][C][C][Branch2][#Branch1][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch2][Ring2][O][O][C@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@@H1][Ring2][Ring2][Branch1][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/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1
Topological polar surface area: 517.0
XLogP: -10.0
The molecule is a member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a member of indoles, an aminopyrimidine, a biaryl, a secondary amino compound, a tertiary amino compound, a monomethoxybenzene, a member of acrylamides, a substituted aniline and a secondary carboxamide. It is a conjugate base of an osimertinib(1+).
IUPAC name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILES: C=CC(O)=Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
SELFIES: [C][=C][C][Branch1][C][O][=N][C][=C][C][Branch2][Ring1][N][N][C][=N][C][=C][C][Branch1][P][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring1][S][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][N][Branch1][C][C][C][C][N][Branch1][C][C][C]
InChI: InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
Topological polar surface area: 87.6
XLogP: 3.7
The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol and a stilbenoid.
IUPAC name: (1S,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8R,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
SMILES: Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)cc4[C@H]2[C@@H]2c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@H]2c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)O5)O[C@@H]3c2ccc(O)cc2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][=Branch2][C][C@@H1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@H1][C][=C][Branch2][=Branch1][=N][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][C][C@@H1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][N][O][C@@H1][Ring2][Ring2][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][=Branch1][Ring1]
InChI: InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53+,54+,55-,56-/m1/s1
Topological polar surface area: 221.0
XLogP: 9.1
The molecule is a dicarboxylic acid that is succinic acid in which the methylene hydrogens at position 2 have been replaced by phosphonomethyl and hydroxy groups (the R-enantiomer). It is a dicarboxylic acid, a hydroxy carboxylic acid, a tertiary alcohol and a member of phosphonic acids. It derives from a succinic acid. It is a conjugate acid of a (R)-2-(phosphonomethyl)malate(3-).
IUPAC name: (2R)-2-hydroxy-2-(phosphonomethyl)butanedioic acid
SMILES: O=C(O)C[C@](O)(CP(=O)(O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@][Branch1][C][O][Branch1][#Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9O8P/c6-3(7)1-5(10,4(8)9)2-14(11,12)13/h10H,1-2H2,(H,6,7)(H,8,9)(H2,11,12,13)/t5-/m0/s1
Topological polar surface area: 152.0
XLogP: -3.3
The molecule is a primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an ethanolamine.
IUPAC name: 2-hydroxyethylazanium
SMILES: [NH3+]CCO
SELFIES: [NH3+1][C][C][O]
InChI: InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1
Topological polar surface area: 47.9
XLogP: -1.3
The molecule is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an ether and a methyl ester. It derives from a tiglic acid.
IUPAC name: dimethyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16-dimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate
SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@]5(C)[C@H]6C[C@H](O[C@@H]7OC=C[C@@]76O)[C@]5(O)[C@@]4(C)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][O][C@H1][C@H1][O][C@][Branch1][C][C][C@H1][C][C@H1][Branch1][N][O][C@@H1][O][C][=C][C@@][Ring1][Branch1][Ring1][=Branch2][O][C@][Ring1][=N][Branch1][C][O][C@@][Ring1][P][Branch1][C][C][C@@H1][C@@][Branch1][Ring1][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][C][C@@][Ring2][Ring2][N][Ring1][O][C@@H1][Ring2][Ring1][#C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C36H46O16/c1-9-16(2)25(38)50-19-13-20(49-17(3)37)33(27(39)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(40)44-7)26(32)30(4)24(22)52-31(5)18-12-21(36(30,31)42)51-29-34(18,41)10-11-46-29/h9-11,18-24,26,29,41-42H,12-15H2,1-8H3/b16-9+/t18-,19+,20-,21+,22-,23-,24-,26+,29+,30-,31-,32+,33+,34+,35+,36+/m1/s1
Topological polar surface area: 201.0
XLogP: -0.1
The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of tetracosanoic acid (lignoceric acid), formed by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 24:0 and a 2-saturated fatty acid anion. It is a conjugate base of a tetracosanoic acid.
IUPAC name: tetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1
Topological polar surface area: 40.1
XLogP: 11.3
The molecule is the tetracyclic anthrafuran form of versicolorone. It is an anthrafuran, a versicolorone and a member of p-quinones.
IUPAC name: 4,6,8-trihydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-5,10-dione
SMILES: CC(=O)CCC1COc2cc3c(c(O)c21)C(=O)c1c(O)cc(O)cc1C3=O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][S][=O]
InChI: InChI=1S/C20H16O7/c1-8(21)2-3-9-7-27-14-6-12-17(19(25)15(9)14)20(26)16-11(18(12)24)4-10(22)5-13(16)23/h4-6,9,22-23,25H,2-3,7H2,1H3
Topological polar surface area: 121.0
XLogP: 2.2
The molecule is an alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. It has a role as a lachrymator. It derives from an acetone.
IUPAC name: 1-bromopropan-2-one
SMILES: CC(=O)CBr
SELFIES: [C][C][=Branch1][C][=O][C][Br]
InChI: InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
Topological polar surface area: 17.1
XLogP: 0.7
The molecule is a hexaric acid anion obtained by deprotonation of the two carboxy groups of 3-deoxy-D-threo-hex-2-ulosaric acid; major species at pH 7.3. It is a conjugate base of a 3-deoxy-D-threo-hex-2-ulosaric acid.
IUPAC name: (2S,3R)-2,3-dihydroxy-5-oxohexanedioate
SMILES: O=C([O-])C(=O)C[C@@H](O)[C@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1
Topological polar surface area: 138.0
XLogP: -0.8
The molecule is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-galactitol in which the hydroxy groups at positions 3 and 4 of the acetaminoglucopyranosyl moiety has been glycosylated by D-galactopyranosyl and L-fucosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides.
IUPAC name: N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][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][Ring2][Ring1][#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]
InChI: InChI=1S/C26H47NO20/c1-7-14(35)17(38)19(40)25(42-7)46-22-12(6-31)44-24(45-21(10(34)4-29)15(36)9(33)3-28)13(27-8(2)32)23(22)47-26-20(41)18(39)16(37)11(5-30)43-26/h7,9-26,28-31,33-41H,3-6H2,1-2H3,(H,27,32)/t7-,9+,10-,11+,12+,13+,14+,15-,16-,17+,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1
Topological polar surface area: 348.0
XLogP: -8.4
The molecule is an azaphilone that is the 12beta-hydroxy derivative of chaetoviridin C. It has been isolated from Chaetomium globosum. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol. It derives from a chaetoviridin C.
IUPAC name: (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILES: C[C@H](O)[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)[C@@H](C)O)OC=C3[C@H]12
SELFIES: [C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][O][C@][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][C][=C][Branch1][N][/C][=C][/C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][O][C][=C][Ring1][=N][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-30-14)18-17(20(27)11(2)13(4)26)22(29)31-23(18,5)21(28)19(15)24/h6-13,17-18,25-26H,1-5H3/b7-6+/t10-,11+,12-,13+,17-,18-,23+/m1/s1
Topological polar surface area: 110.0
XLogP: 2.0
The molecule is a tripeptide composed of L-glutamic acid and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-valine.
IUPAC name: (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C@@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H27N3O6/c1-7(2)11(14(22)18-12(8(3)4)15(23)24)17-13(21)9(16)5-6-10(19)20/h7-9,11-12H,5-6,16H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)/t9-,11-,12-/m0/s1
Topological polar surface area: 159.0
XLogP: -3.9
The molecule is a steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholate 6-O-(beta-D-glucuronide)(2-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]
InChI: InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)25(21(20)34)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23+,24-,25-,26+,28-,29-,30-/m1/s1
Topological polar surface area: 194.0
XLogP: 2.6