introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a iridoid monoterpenoid isolated from the aerial parts of Verbena litoralis and shown to possess stimulating effects on nerve growth factor. It has a role as a metabolite and a nerve growth factor stimulator. It is an iridoid monoterpenoid, a monoterpene glycoside, a cinnamate ester, a gamma-lactone and a beta-D-glucoside. It derives from a trans-caffeic acid.
IUPAC name: [(2R,3S,4S,5R,6R)-6-[[(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: C[C@H]1C[C@@H]2OC(=O)[C@@H](CO)[C@@H]2[C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@H1][C][C@@H1][O][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][C@@H1][Ring1][Branch2][C@@H1][Ring1][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C25H32O12/c1-11-6-17-20(13(8-26)24(33)36-17)14(11)9-35-25-23(32)22(31)21(30)18(37-25)10-34-19(29)5-3-12-2-4-15(27)16(28)7-12/h2-5,7,11,13-14,17-18,20-23,25-28,30-32H,6,8-10H2,1H3/b5-3+/t11-,13-,14+,17-,18+,20+,21+,22-,23+,25+/m0/s1
Topological polar surface area: 192.0
XLogP: 0.3
The molecule is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxobutanoic acid.
IUPAC name: 3-hydroxy-3-methyl-2-oxobutanoate
SMILES: CC(C)(O)C(=O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1
Topological polar surface area: 77.4
XLogP: 0.3
The molecule is a dehydrodiconiferyl alcohol that has (2S,3R)-configuration. A natural product isolated from several plant species including Allium sativum and Codonopsis pilosula. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-dehydrodiconiferyl alcohol.
IUPAC name: 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILES: COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch1][/C][=C][/C][O][C][=C][Ring1][N][C@@H1][Ring1][#C][C][O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
Topological polar surface area: 88.4
XLogP: 1.9
The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a carboxy group at position 3 and by oxo groups at positions 2 and 5. It is a 1,4-benzodiazepinone, a monocarboxylic acid, an organic heterobicyclic compound and a lactam.
IUPAC name: 2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid
SMILES: O=C(O)C1N=C(O)c2ccccc2N=C1O
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][O]
InChI: InChI=1S/C10H8N2O4/c13-8-5-3-1-2-4-6(5)11-9(14)7(12-8)10(15)16/h1-4,7H,(H,11,14)(H,12,13)(H,15,16)
Topological polar surface area: 95.5
XLogP: 0.5
The molecule is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/t76?,77?,78?,79?,80-,81-/m1/s1
Topological polar surface area: 57.5
XLogP: 39.8
The molecule is an alkene that is dec-1-ene substituted by a methyl group at position 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
IUPAC name: 5-methyldec-1-ene
SMILES: C=CCCC(C)CCCCC
SELFIES: [C][=C][C][C][C][Branch1][C][C][C][C][C][C][C]
InChI: InChI=1S/C11H22/c1-4-6-8-10-11(3)9-7-5-2/h5,11H,2,4,6-10H2,1,3H3
Topological polar surface area: 0.0
XLogP: 5.4
The molecule is a monocarboxylic acid anion that is the conjugate base of 2-chloroacrylic acid obtained by deprotonation of the carboxy group. It has a role as a nitric oxide synthase activator. It is a conjugate base of a 2-chloroacrylic acid.
IUPAC name: 2-chloroprop-2-enoate
SMILES: C=C(Cl)C(=O)[O-]
SELFIES: [C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1
Topological polar surface area: 40.1
XLogP: 1.9
The molecule is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.
IUPAC name: 3-phenoxybenzoic acid
SMILES: O=C(O)c1cccc(Oc2ccccc2)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
Topological polar surface area: 46.5
XLogP: 3.9
The molecule is an L-glutamine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamine. It is a L-glutamine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutaminate.
IUPAC name: (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1
Topological polar surface area: 110.0
XLogP: 5.9
The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-4.
IUPAC name: cobalt;3-[(4R,11Z,13S,14S,16Z,18S,19S)-4,8,13-tris(2-carboxylatoethyl)-3,9,14-tris(carboxylatomethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,27-diaza-24,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),7,9,11,15(25),16-heptaen-18-yl]propanoate
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=CC4=N/C(=C\c5[n-]c(c(CCC(=O)[O-])c5CC(=O)[O-])CC5=NC(=C(CC(=O)[O-])[C@@]5(C)CCC(=O)[O-])C12[N-]3)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-].[Co]
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][/C][=Branch2][=Branch1][Ring1][=C][\C][N-1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][C][C][=N][C][=Branch2][Ring1][#Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C][Ring2][Branch1][C][Ring2][Ring2][=N][N-1][Ring2][Ring2][=Branch1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring2][Ring2][O][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[Co]
InChI: InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1
Topological polar surface area: 334.0
The molecule is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent, a genotoxin, a mutagen and a teratogenic agent.
IUPAC name: ethyl methanesulfonate
SMILES: CCOS(C)(=O)=O
SELFIES: [C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O]
InChI: InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3
Topological polar surface area: 51.8
XLogP: 0.0
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyhexacosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxyhexacosanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)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][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][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-1]
InChI: InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t35?,36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 421.0
XLogP: 5.4
The molecule is a dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is a member of pyrazoles, a dicarboximide, an organofluorine acaricide and an ether.
IUPAC name: N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-(2-methylpropyl)phenyl]-1,3,5-trimethyl-N-(2-methylpropanoyl)pyrazole-4-carboxamide
SMILES: COC(c1ccc(N(C(=O)c2c(C)nn(C)c2C)C(=O)C(C)C)cc1CC(C)C)(C(F)(F)F)C(F)(F)F
SELFIES: [C][O][C][Branch2][Branch1][C][C][=C][C][=C][Branch2][Ring1][S][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1][C][C][Branch1][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C25H31F6N3O3/c1-13(2)11-17-12-18(9-10-19(17)23(37-8,24(26,27)28)25(29,30)31)34(21(35)14(3)4)22(36)20-15(5)32-33(7)16(20)6/h9-10,12-14H,11H2,1-8H3
Topological polar surface area: 64.4
XLogP: 6.2
The molecule is a trimethoxyflavone that is the 3,7,3'-trimethyl ether derivative of quercetagetin. It has a role as a plant metabolite, an antineoplastic agent and an antiviral agent. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
IUPAC name: 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
SMILES: COc1cc(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#C][O][C][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.8
The molecule is conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 15(S)-HPETE. It is an enantiomer of a 15(R)-HPETE(1-).
IUPAC name: (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
Topological polar surface area: 69.6
XLogP: 5.8
The molecule is an alpha,omega-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has a role as a metabolite. It is a conjugate acid of an icosanedioic acid anion. It derives from a hydride of an icosane.
IUPAC name: icosanedioic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)
Topological polar surface area: 74.6
XLogP: 7.5
The molecule is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin potassium.
IUPAC name: potassium;2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]chromen-4-olate
SMILES: CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]
SELFIES: [C][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O].[K+1]
InChI: InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m0./s1
Topological polar surface area: 66.4
The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone, an oxo monocarboxylic acid and a member of phenols. It derives from a lactucin, an oxalic acid and a 4-hydroxyphenylacetic acid.
IUPAC name: 2-[[(3aR,4S,9aS,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid
SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)C(=O)O)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C@H1][C][Branch1][N][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Branch1][C][C][C][C@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring2][C][Ring2][Ring1][=C]
InChI: InChI=1S/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30)/t17-,20+,21-,22-/m0/s1
Topological polar surface area: 154.0
XLogP: 1.6
The molecule is a cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has a role as a biomarker and a human urinary metabolite. It is a dicarboxylic acid, a cysteine derivative, a cycloalkene, a diol, a tertiary allylic alcohol and a secondary allylic alcohol.
IUPAC name: 2-amino-3-[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanylpropanoic acid
SMILES: NC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O
SELFIES: [N][C][Branch2][Ring1][#Branch1][C][S][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)
Topological polar surface area: 166.0
XLogP: -3.5
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and tetradecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a docosanoic acid and a tetradecanoic acid.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] docosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
SELFIES: [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][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 12.4
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-deoxy-D-ribose 5-monophosphate; major microspecies at pH 7.3. It is a conjugate base of a 2-deoxy-D-ribofuranose 5-phosphate.
IUPAC name: [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1OC(O)C[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C][C@@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1
Topological polar surface area: 122.0
XLogP: -2.8
The molecule is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a magenta II(1+).
IUPAC name: 4-[(E)-(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline;hydrochloride
SMILES: CC1=C/C(=C(\c2ccc(N)cc2)c2ccc(N)c(C)c2)C=CC1=N.Cl
SELFIES: [C][C][=C][/C][=Branch2][Ring1][=N][=C][Branch1][N][\C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][=Branch1][=N].[Cl]
InChI: InChI=1S/C21H21N3.ClH/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17;/h3-12,23H,22,24H2,1-2H3;1H/b21-16+,23-19?;
Topological polar surface area: 75.9
The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It derives from a benzyl alcohol.
IUPAC name: 2-phenylmethoxycarbonylbenzoic acid
SMILES: O=C(O)c1ccccc1C(=O)OCc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
Topological polar surface area: 63.6
XLogP: 3.3
The molecule is a ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,3'-biflaviolin 2,2'-diolate.
IUPAC name: 4,5,7-trihydroxy-3-(1,6,8-trihydroxy-3,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione
SMILES: O=C1C(=O)c2cc(O)cc(O)c2C(O)=C1C1=C(O)c2c(O)cc(O)cc2C(=O)C1=O
SELFIES: [O][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O]
InChI: InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,27-28H
Topological polar surface area: 190.0
XLogP: 1.1
The molecule is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is an enantiomer of a L-serine zwitterion. It is a tautomer of a D-serine.
IUPAC name: (2R)-2-azaniumyl-3-hydroxypropanoate
SMILES: N[C@H](CO)C(=O)O
SELFIES: [N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
Topological polar surface area: 88.0
XLogP: -2.4
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-octadienoic acid It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-octadienoyl-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] (2E,5Z)-octa-2,5-dienethioate
SMILES: CC/C=C\C/C=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][=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/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.4
The molecule is an aralkylglucosinolate that is the conjugate base of glucotropeolin; major species at pH 7.3. It is a conjugate base of a glucotropeolin.
IUPAC name: [(Z)-[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
SMILES: O=S(=O)([O-])O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O][/N][=C][Branch1][#Branch2][/C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][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/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1
Topological polar surface area: 203.0
XLogP: -0.3