introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group. It has a role as a bacterial metabolite. It is a member of lipid As, a dodecanoate ester, a tetradecanoate ester and a hexadecanoate ester. It is a conjugate acid of a palmitoyllipid A(4-).
IUPAC name: [(3R)-1-[[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxy-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C(O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][Branch2][Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring2][#Branch1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][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@H1][Ring2][Ring2][=N][N][=C][Branch1][C][O][C][C@@H1][Branch1][N][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@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][=Branch2][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1
Topological polar surface area: 412.0
XLogP: 33.7
The molecule is an aryl sulfate that is p-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It derives from a p-cresol. It is a conjugate acid of a p-cresol sulfate(1-).
IUPAC name: (4-methylphenyl) hydrogen sulfate
SMILES: Cc1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
Topological polar surface area: 72.0
XLogP: 1.3
The molecule is an oxoproline derivative having an hydroxy group placed at the 2-position and the oxo group placed at the 5-position; major microspecies at pH 7.3. It derives from a 5-oxoprolinate.
IUPAC name: 2-hydroxy-5-oxopyrrolidine-2-carboxylate
SMILES: O=C(O)C1(O)CCC([O-])=N1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][C][Branch1][C][O-1][=N][Ring1][#Branch1]
InChI: InChI=1S/C5H7NO4/c7-3-1-2-5(10,6-3)4(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 89.5
XLogP: -0.9
The molecule is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has a role as an antihypertensive agent, a first generation antipsychotic, an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a plant metabolite. It is an alkaloid ester, a methyl ester and a yohimban alkaloid. It derives from a reserpic acid.
IUPAC name: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILES: COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][=Branch1][O][C]
InChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
Topological polar surface area: 118.0
XLogP: 4.0
The molecule is a trienoic fatty acid that is heptadecenoic acid having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It is a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an (8Z,11Z,14Z)-heptadecatrienoate.
IUPAC name: (8Z,11Z,14Z)-heptadeca-8,11,14-trienoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,18,19)/b4-3-,7-6-,10-9-
Topological polar surface area: 37.3
XLogP: 5.3
The molecule is a dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond.
IUPAC name: (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one
SMILES: O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12
SELFIES: [O][=C][O][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][Ring1][C][O][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@@][Ring2][Ring1][Branch1][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1
Topological polar surface area: 202.0
XLogP: -2.3
The molecule is a monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(1-). It is a conjugate base of a 3-phosphonopyruvic acid. It is a conjugate acid of a 3-phosphonatopyruvate(3-).
IUPAC name: 3-[hydroxy(oxido)phosphoryl]-2-oxopropanoate
SMILES: O=C([O-])C(=O)CP(=O)([O-])O
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2
Topological polar surface area: 118.0
XLogP: -1.6
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11-oxo-ETE. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, an oxo-fatty acyl-CoA and an enone. It derives from an 11-oxo-ETE. It is a conjugate acid of an 11-oxo-ETE-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] (5Z,8Z,12E,14Z)-11-oxoicosa-5,8,12,14-tetraenethioate
SMILES: CCCCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCC(=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][=Branch1][C][=O][C][/C][=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/C41H64N7O18P3S/c1-4-5-6-7-9-12-15-18-29(49)19-16-13-10-8-11-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-13,15-16,18,27-28,30,34-36,40,52-53H,4-7,10,14,17,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b11-8-,12-9-,16-13-,18-15+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 406.0
XLogP: -0.3
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][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@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)19(40-21-12(24-7(2)28)15(31)13(29)8(3-25)38-21)10(37-20(11)35)5-36-22-18(34)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-D-Galp.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)33-14-9(24)6(3-21)30-16(29)15(14)34-18-13(28)11(26)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14+,15-,16?,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as an anticholesteremic drug, an antilipemic drug, a PPARalpha agonist, an antineoplastic agent, a marine xenobiotic metabolite and a herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It derives from an isobutyric acid.
IUPAC name: 2-(4-chlorophenoxy)-2-methylpropanoic acid
SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
Topological polar surface area: 46.5
XLogP: 2.6
The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).
IUPAC name: methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILES: C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@](COC(C)=O)(C(=O)OC)[C@H]1CC2
SELFIES: [C][/C][=C][/C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1
Topological polar surface area: 71.6
XLogP: 2.4
The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-[(E)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CS/C(Cc1c[nH]c2ccccc12)=N/O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][N][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][=Branch1][C][S][/C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][/O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-1/b25-17+/t13-,15-/m0/s1
Topological polar surface area: 240.0
XLogP: -1.1
The molecule is a methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isotridecanoic acid.
IUPAC name: 11-methyldodecanoate
SMILES: CC(C)CCCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/p-1
Topological polar surface area: 40.1
XLogP: 5.9
The molecule is a 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is an aminopyridine, an organofluorine compound, a secondary amino compound, a tertiary alcohol, a member of 1,3,5-triazines and an aromatic amine.
IUPAC name: 2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol
SMILES: CC(C)(O)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(F)(F)F)c2)[nH]1
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][N][=C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][NH1][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][NH1][Ring2][Ring1][O]
InChI: InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
Topological polar surface area: 109.0
XLogP: 3.5
The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-hexaacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCC(C)CC
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][C][Branch1][C][O][=N][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][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C49H95NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(53)50-42(40-57-49-48(56)47(55)46(54)44(39-51)58-49)43(52)37-34-31-28-26-25-27-30-33-36-41(3)5-2/h34,37,41-44,46-49,51-52,54-56H,4-33,35-36,38-40H2,1-3H3,(H,50,53)/b37-34+/t41?,42-,43+,44+,46+,47-,48+,49+/m0/s1
Topological polar surface area: 149.0
XLogP: 15.9
The molecule is a member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is a member of sennosides and an oxo dicarboxylic acid.
IUPAC name: (9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
SMILES: O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@@H1][Branch2][Branch1][O][C@H1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][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][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#C][C][=C][C][=C][C][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][Ring2][Ring1][C][C][Ring2][Branch1][=Branch1][=O]
InChI: InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
Topological polar surface area: 348.0
XLogP: 1.2
The molecule is an O-acylcarnitine having succinyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hemisuccinate. It derives from a carnitine.
IUPAC name: 3-(3-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)
Topological polar surface area: 104.0
XLogP: -0.2
The molecule is a 2,2'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-).
IUPAC name: [(2S)-2-hydroxy-3-[hydroxy-[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](O)COC(=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][Branch1][C][O][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/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-35-39(43)37-51-53(47,48)52-38-40(44)36-50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-/t39-,40-/m0/s1
Topological polar surface area: 149.0
XLogP: 12.5
The molecule is a tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1O
SELFIES: [C][O][C][=C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][C][=Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
Topological polar surface area: 116.0
XLogP: 2.3
The molecule is a 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxodecanoic acid.
IUPAC name: 3-oxodecanoate
SMILES: CCCCCCCC(=O)CC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/p-1
Topological polar surface area: 57.2
XLogP: 3.5
The molecule is a carotenol that is 1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a gamma-carotene.
IUPAC name: (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol
SMILES: CC1=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(\C)CCCC(C)(C)O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring2][#C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][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][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][Branch2]
InChI: InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+
Topological polar surface area: 20.2
XLogP: 13.2