introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2R,3R,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-17-yl]-3-hydroxy-2-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](CC[C@@H](O)[C@@H](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-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][P][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][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][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 461.0
XLogP: -0.5
The molecule is the N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an amino acid opine and a L-lysine derivative. It is a conjugate acid of a L-saccharopinate(1-).
IUPAC name: (2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid
SMILES: N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][C][C][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
Topological polar surface area: 150.0
XLogP: -5.5
The molecule is conjugate base of 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine.
IUPAC name: [(2R,3S,4R)-5-(1-amino-2-formamidoethylidene)azaniumyl-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=C(CN=C[O-])NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][=C][Branch1][Branch1][C][N][=C][O-1][N][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8?/m1/s1
Topological polar surface area: 191.0
XLogP: -4.7
The molecule is a glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. It derives from a gentiobiose.
IUPAC name: (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[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][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][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][Ring2][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(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/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: -6.9
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol. It derives from an UTP and an isopentenyl alcohol.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate
SMILES: C=C(C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [C][=C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3,5,9,11-13,18-19H,1,4,6-7H2,2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1
Topological polar surface area: 248.0
XLogP: -3.6
The molecule is a juvenile hormone that is methyl farnesoate in which the 2,3 and 10,11-double bonds have been epoxidised. Found in the stink bug, Plautia stali. It has a role as an animal metabolite. It is a juvenile hormone, a fatty acid methyl ester and an epoxide. It derives from a methyl farnesoate.
IUPAC name: methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate
SMILES: COC(=O)[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]1OC1(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][O][C@@][Ring1][Ring1][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][C@H1][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C16H26O4/c1-11(8-9-12-15(2,3)19-12)7-6-10-16(4)13(20-16)14(17)18-5/h7,12-13H,6,8-10H2,1-5H3/b11-7+/t12-,13+,16+/m1/s1
Topological polar surface area: 51.4
XLogP: 2.9
The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4'-(trifluoromethyl)biphenyl-2-carboxylic acid with the primary amino group of 9-[4-(4-aminopiperidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide. Used (as its mesylate salt) as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It is a member of piperidines, a member of fluorenes, a member of benzamides and a member of (trifluoromethyl)benzenes. It is a conjugate base of a lomitapide(1+).
IUPAC name: N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
SMILES: OC(=NC1CCN(CCCCC2(C(O)=NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
SELFIES: [O][C][=Branch2][Branch1][=Branch1][=N][C][C][C][N][Branch2][Ring2][=Branch2][C][C][C][C][C][Branch1][#C][C][Branch1][C][O][=N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)
Topological polar surface area: 61.4
XLogP: 8.6
The molecule is an N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group. It has a role as a human urinary metabolite. It is a tyrosine derivative, a N-acetyl-amino acid and a member of phenols. It derives from a tyrosine.
IUPAC name: 2-acetamido-3-(4-hydroxyphenyl)propanoic acid
SMILES: CC(O)=NC(Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)
Topological polar surface area: 86.6
XLogP: -0.2
The molecule is an aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ketone, a sulfone, a member of cyclohexanones and a beta-triketone.
IUPAC name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Branch1][C][Cl][=C][Ring1][P]
InChI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
Topological polar surface area: 93.7
XLogP: 1.5
The molecule is a glycophytoceramide having a 4-O-(4-methylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Ring2][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H107NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-53(62)59-50(54(63)51(61)39-37-35-33-31-29-17-15-13-11-9-7-5-2)47-67-58-56(65)55(64)57(52(45-60)68-58)66-46-49-43-41-48(3)42-44-49/h41-44,50-52,54-58,60-61,63-65H,4-40,45-47H2,1-3H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1
Topological polar surface area: 158.0
XLogP: 17.9
The molecule is an organic cation obtained by protonation of the five amino groups of N(4)-aminopropylspermine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermine.
IUPAC name: bis(3-azaniumylpropyl)-[4-(3-azaniumylpropylazaniumyl)butyl]azanium
SMILES: [NH3+]CCC[NH2+]CCCC[NH+](CCC[NH3+])CCC[NH3+]
SELFIES: [NH3+1][C][C][C][NH2+1][C][C][C][C][NH1+1][Branch1][Branch1][C][C][C][NH3+1][C][C][C][NH3+1]
InChI: InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+5
Topological polar surface area: 104.0
XLogP: -1.2
The molecule is conjugate base of 5(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 5(S)-HPETE.
IUPAC name: (5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
Topological polar surface area: 69.6
XLogP: 5.9
The molecule is an artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a sesquiterpenoid, a cyclic acetal, an organic peroxide, an artemisinin derivative and a semisynthetic derivative.
IUPAC name: (1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILES: CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
SELFIES: [C][O][C@H1][O][C@@H1][O][C@@][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#C][C][C@@][Ring1][#C][Ring1][=Branch2][O][O][Ring1][#C]
InChI: InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1
Topological polar surface area: 46.2
XLogP: 3.1
The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-feruloylglucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a ferulic acid.
IUPAC name: [(2R,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C][Branch2][Branch1][#Branch2][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][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][Ring2][Branch2][O][=C][C][=C][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C37H38O19/c1-51-21-8-14(2-5-17(21)40)3-7-26(43)52-13-25-30(45)33(48)35(50)37(56-25)55-23-11-22-27(19(42)10-20(53-22)15-4-6-16(39)18(41)9-15)31(46)28(23)36-34(49)32(47)29(44)24(12-38)54-36/h2-11,24-25,29-30,32-41,44-50H,12-13H2,1H3/b7-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1
Topological polar surface area: 312.0
XLogP: -0.2
The molecule is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.
IUPAC name: (2S,3S,4R)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,3,5-tetrol
SMILES: C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C17H32O14/c1-5-9(22)15(31-16-13(26)12(25)11(24)8(4-20)30-16)14(27)17(28-5)29-7(3-19)10(23)6(21)2-18/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11+,12-,13+,14+,15+,16+,17-/m0/s1
Topological polar surface area: 239.0
XLogP: -5.7
The molecule is a 2-amino-3-oxobutanoic acid and a non-proteinogenic L-alpha-amino acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid zwitterion.
IUPAC name: (2S)-2-amino-3-oxobutanoic acid
SMILES: CC(=O)[C@H](N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
Topological polar surface area: 80.4
XLogP: -3.4
The molecule is a pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar. It is a conjugate acid of a vorapaxar.
IUPAC name: ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-1-ium-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
SMILES: CCOC(O)=N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)c[nH+]1
SELFIES: [C][C][O][C][Branch1][C][O][=N][C@@H1][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C@H1][Ring1][N][/C][=C][/C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=NH1+1][Ring1][=N]
InChI: InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/p+1/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
Topological polar surface area: 78.8
XLogP: 5.5
The molecule is the (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. It has a role as a human metabolite and a mouse metabolite. It derives from a linoleic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
Topological polar surface area: 26.3
XLogP: 15.9
The molecule is a 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups. It has a role as an antibacterial agent and a human xenobiotic metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzenes. It derives from an acetic acid. It is a conjugate acid of a mandelate.
IUPAC name: 2-hydroxy-2-phenylacetic acid
SMILES: O=C(O)C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
Topological polar surface area: 57.5
XLogP: 0.6
The molecule is a linear amino trisaccharide consisting of alpha-L-fucose,N-acetyl-beta-D-galactosamine and N-acetyl-D-glucosamine residues joined in sequence by (1->3)- and (1->4)-linkages respectively. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)21(37-9(4-25)14(19)30)38-18-10(5-26)36-20(34)11(15(18)31)23-7(2)27/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18+,19+,20?,21-,22-/m0/s1
Topological polar surface area: 266.0
XLogP: -5.8
The molecule is a pyridinium ion that is the conjugate acid of 2-methyl-6-(phenylethynyl)pyridine, arising from protonation of the pyridine nitrogen. It is a conjugate acid of a 2-methyl-6-(phenylethynyl)pyridine.
IUPAC name: 2-methyl-6-(2-phenylethynyl)pyridin-1-ium
SMILES: Cc1cccc(C#Cc2ccccc2)[nH+]1
SELFIES: [C][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=NH1+1][Ring1][=C]
InChI: InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3/p+1
Topological polar surface area: 14.1
XLogP: 3.5
The molecule is a galactotriose consisting of two alpha-D-galactopyranosyl groups and a D-galactofuranose group linked in sequence by (1->4) and (1->3) glycosidic bonds.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxolan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C18H32O16/c19-1-4(22)13-15(12(28)16(29)32-13)34-18-11(27)9(25)14(6(3-21)31-18)33-17-10(26)8(24)7(23)5(2-20)30-17/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: -6.9
The molecule is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor.
IUPAC name: benzaldehyde
SMILES: O=Cc1ccccc1
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Topological polar surface area: 17.1
XLogP: 1.5
The molecule is an epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
IUPAC name: (2R,3S)-2-methyl-3-propyloxirane
SMILES: CCC[C@@H]1O[C@@H]1C
SELFIES: [C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][C]
InChI: InChI=1S/C6H12O/c1-3-4-6-5(2)7-6/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
Topological polar surface area: 12.5
XLogP: 1.6
The molecule is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2, 4, and 7 have been replaed by hydroxy groups. It is a member of pteridines and a heteroaryl hydroxy compound.
IUPAC name: 1,8-dihydropteridine-2,4,7-trione
SMILES: Oc1cnc2c(O)nc(O)nc2n1
SELFIES: [O][C][=C][N][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][C][Ring1][Branch2][=N][Ring1][N]
InChI: InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)
Topological polar surface area: 99.7
XLogP: -1.8