introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid. It derives from a pentanoyl-CoA and a 5-hydroxypentanoic acid. It is a conjugate acid of a 5-hydroxypentanoyl-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] 5-hydroxypentanethioate
SMILES: CC(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](O)C(O)=NCCC(O)=NCCSC(=O)CCCCO
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][O]
InChI: InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 409.0
XLogP: -5.7
The molecule is the conjugate base of D-fuconic acid; major species at pH 7.3. It is a conjugate base of a D-fuconic acid.
IUPAC name: (2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoate
SMILES: C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1
Topological polar surface area: 121.0
XLogP: -1.7
The molecule is a pentacyclic triterpenoid that is lupan-30-al with a hydroxy substituent at position 28 and an oxo group at position 3 (the 20R stereoisomer). Isolated from Acacia mellifera, it exhibits cytotoxicity activity against the NSCLC-N6 cell line, derived from a human non-small-cell bronchopulmonary carcinoma. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol and an aldehyde. It derives from a hydride of a lupane.
IUPAC name: (2R)-2-[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanal
SMILES: C[C@@H](C=O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][C@@H1][Branch1][Ring1][C][=O][C@@H1][C][C][C@][Branch1][Ring1][C][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring1][P][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C30H48O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h17,19-23,25,32H,7-16,18H2,1-6H3/t19-,20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
Topological polar surface area: 54.4
XLogP: 6.7
The molecule is a 3',5'-cyclic purine nucleotide obtained by oxygenation of the nitrogen at position 1 on the purine fragment of 3',5'-cyclic AMP. It is a N-oxide, a 3',5'-cyclic purine nucleotide and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.
IUPAC name: (4aR,6R,7R,7aS)-2-hydroxy-6-(1-hydroxy-6-iminopurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES: N=c1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1O
SELFIES: [N][=C][C][N][=C][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Ring1][P][N][=C][N][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C10H12N5O7P/c11-8-5-9(13-3-15(8)17)14(2-12-5)10-6(16)7-4(21-10)1-20-23(18,19)22-7/h2-4,6-7,10-11,16-17H,1H2,(H,18,19)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 163.0
XLogP: -3.0
The molecule is a proanthocyanidin isolated from Dracaena draco. It has a role as a plant metabolite. It is a proanthocyanidin and an aromatic ether.
IUPAC name: (5S)-9-methoxy-14-methyl-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one
SMILES: COc1cc2oc3c(C)c(=O)cc4oc(-c5ccccc5)cc(c2c2c1CC[C@@H](c1ccccc1)O2)c43
SELFIES: [C][O][C][=C][C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][#Branch2][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][#C]
InChI: InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1
Topological polar surface area: 54.0
XLogP: 5.3
The molecule is a flavin adenine dinucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a FADH2(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc(O)nc(O)c1N2
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Branch1][=C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][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][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][N][Ring2][Branch1][C]
InChI: InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
Topological polar surface area: 356.0
XLogP: -4.8
The molecule is a wax ester obtained by the formal condensation of hexadecen-1-ol with oleic acid. It derives from an oleic acid and a palmitoleyl alcohol.
IUPAC name: [(Z)-hexadec-9-enyl] (Z)-octadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][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][C][C][C]
InChI: InChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19H,3-13,15,18,20-33H2,1-2H3/b16-14-,19-17-
Topological polar surface area: 26.3
XLogP: 14.4
The molecule is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 2, 4, 5 and 6 (the 4R,5S,6R-stereoisomer). It is a member of cyclohexenones, an enone and an enol. It derives from a cyclohex-2-enone. It is a conjugate acid of a (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate. It is a tautomer of a 3D-3,5/4-trihydroxycyclohexane-1,2-dione.
IUPAC name: (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one
SMILES: O=C1C(O)=C[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][Branch1][C][O][=C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1
Topological polar surface area: 98.0
XLogP: -1.9
The molecule is a decanoate ester obtained by the formal condensation of the carboxy group of decanoc acid (capric acid) with the alcoholic hydroxy group of isobutanol. It has a role as a metabolite. It derives from an isobutanol.
IUPAC name: 2-methylpropyl decanoate
SMILES: CCCCCCCCCC(=O)OCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3
Topological polar surface area: 26.3
XLogP: 5.5
The molecule is a tripeptide composed of L-glutamic acid, glycine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a glycine and a L-tryptophan.
IUPAC name: (4S)-4-amino-5-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(=O)O)C(O)=NCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H22N4O6/c19-12(5-6-16(24)25)17(26)21-9-15(23)22-14(18(27)28)7-10-8-20-13-4-2-1-3-11(10)13/h1-4,8,12,14,20H,5-7,9,19H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t12-,14-/m0/s1
Topological polar surface area: 175.0
XLogP: -3.3
The molecule is a monoterpene glycoside that is albiflorin carrying a galloyl substituent at position 6. Isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite, an androgen antagonist and an antineoplastic agent. It is a beta-D-glucoside, a gamma-lactone, a gallate ester, a bridged compound, a monoterpene glycoside and a secondary alcohol. It derives from an albiflorin.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[[(1R,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2
SELFIES: [C][C@][C][C@@H1][Branch1][C][O][C@@H1][C][C@@][Ring1][#Branch1][Branch2][Ring2][N][O][C@@H1][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=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][C@][Ring2][Ring1][O][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring2][N]
InChI: InChI=1S/C30H32O15/c1-28-10-18(33)15-9-30(28,29(15,27(40)45-28)12-42-24(38)13-5-3-2-4-6-13)44-26-23(37)22(36)21(35)19(43-26)11-41-25(39)14-7-16(31)20(34)17(32)8-14/h2-8,15,18-19,21-23,26,31-37H,9-12H2,1H3/t15-,18+,19+,21+,22-,23+,26-,28-,29-,30-/m0/s1
Topological polar surface area: 239.0
XLogP: -0.4
The molecule is a glycodihydroceramide having an alpha-D-galacturonic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It has a role as an epitope and an antigen.
IUPAC name: (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch2][C][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1
Topological polar surface area: 166.0
XLogP: 11.0
The molecule is a polyprenyl glycosyl phosphate consisting of a N-acetyl-D-fucosaminyl residue attached to undecaprenyl diphosphate via a glycosyl diphosphate linkage. It is a conjugate acid of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-).
IUPAC name: [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] 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\COP(=O)(O)OP(=O)(O)OC1O[C@H](C)[C@H](O)[C@H](O)[C@H]1N=C(C)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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61+,62-,63?/m1/s1
Topological polar surface area: 181.0
XLogP: 16.3
The molecule is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether.
IUPAC name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
Topological polar surface area: 57.0
XLogP: 2.8
The molecule is a 12-HPEPE anion that is the conjugate base of 12(S)-HpEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a 12-HPEPE(1-) and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12(S)-HpEPE.
IUPAC name: (5Z,8Z,10E,12S,14Z,17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
Topological polar surface area: 69.6
XLogP: 5.2
The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 6. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a beta-D-glucose and a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+/t10-,12-,13+,14-,15-/m1/s1
Topological polar surface area: 137.0
XLogP: -0.8
The molecule is a methyl ester that is methyl phenylacetate substituted at the alpha-position by a cyanomethyl group. It is a nitrile and a methyl ester. It derives from a phenylacetic acid.
IUPAC name: methyl 3-cyano-2-phenylpropanoate
SMILES: COC(=O)C(CC#N)c1ccccc1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H11NO2/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
Topological polar surface area: 50.1
XLogP: 1.4
The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite and a plant metabolite. It is a member of phenols and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2-hydroxyphenyl)propanoate.
IUPAC name: 3-(2-hydroxyphenyl)propanoic acid
SMILES: O=C(O)CCc1ccccc1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
Topological polar surface area: 57.5
XLogP: 1.4
The molecule is an anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@H1][C@H1][Branch2][Ring2][Ring2][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p+1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1
Topological polar surface area: 278.0
The molecule is an N-substituted pyrraline formed via Maillard reaction of L-lysine with glucose. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline.
IUPAC name: (2S)-2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid
SMILES: N[C@@H](CCCCn1c(C=O)ccc1CO)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][C][C][N][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1
Topological polar surface area: 106.0
XLogP: -3.0
The molecule is a complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12. It has a role as a vitamin. It is an alkylcob(III)alamin and a member of cob(III)alamins.
IUPAC name: cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[C-]#N.[Co]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch2][S][C][=C][N][=C][Branch2][=Branch2][C][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][=Branch1][=C][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch2][Branch1][Branch2][C][C][C][Branch1][C][O][=N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N+1][=C][NH1][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][C@H1][Ring2][Ring2][=Branch1][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Branch1][Branch1][C][C][C][=Branch1][C][=N][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][=Branch1][=Branch1][C][C][C][=Branch1][C][=N][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][#Branch1][Ring1][C][C][C][=Branch1][C][=N][O-1].[C-1][#N].[Co]
InChI: InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
Topological polar surface area: 476.0
The molecule is the D-enantiomer of altronic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-altronate.
IUPAC name: (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1
Topological polar surface area: 138.0
XLogP: -3.4
The molecule is a monocarboxylic acid that is heptadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoate.
IUPAC name: 17-(4-hydroxyphenyl)heptadecanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCc1ccc(O)cc1
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][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)
Topological polar surface area: 57.5
XLogP: 8.6
The molecule is a leukotriene that is the 14R-(S-cysteinyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid.
IUPAC name: (5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-2-carboxyethyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid
SMILES: CCCCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)O)SC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1
Topological polar surface area: 146.0
XLogP: 1.9
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienone 7-phosphate; major species at pH 7.3.
IUPAC name: [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate
SMILES: O=C1C=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/p-2/t5-,6+,7+/m1/s1
Topological polar surface area: 150.0
XLogP: -4.3