introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino trisaccharide consisting of beta-D-mannopyranosyl, 2-acetamido-beta-D-glucopyranosyl and 2-acetamido-D-glucopyranosyl residues joined sequentially by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[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][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][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20?,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.9
The molecule is a monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. It is an acetal, an olefinic compound and a monoterpenoid. It derives from a citral.
IUPAC name: (2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
SMILES: COC(/C=C(\C)CCC=C(C)C)OC
SELFIES: [C][O][C][Branch1][=C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][O][C]
InChI: InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9+
Topological polar surface area: 18.5
XLogP: 3.4
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][C][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]
InChI: InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4,7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 400.0
XLogP: 9.6
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an all-cis-icosa-8,11,14-trienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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][=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/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.2
The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexadecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is an organic molecular entity and a N-acyl-(2S)-hydroxyglycinate. It is a conjugate base of a N-hexadecanoyl-(2S)-hydroxyglycine.
IUPAC name: (2S)-2-(hexadecanoylamino)-2-hydroxyacetate
SMILES: CCCCCCCCCCCCCCCC([O-])=N[C@@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)19-17(21)18(22)23/h17,21H,2-15H2,1H3,(H,19,20)(H,22,23)/p-1/t17-/m0/s1
Topological polar surface area: 89.5
XLogP: 6.6
The molecule is an O-acylcarnitine having 3-hydroxyeicosanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
IUPAC name: 3-(3-hydroxyicosanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCCCCCCCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [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][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C27H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h24-25,29H,5-23H2,1-4H3
Topological polar surface area: 86.7
XLogP: 8.5
The molecule is a 5-L-glutamyl amino acid resulting from the formal condensation of the amino group of (2S,4R)-hypoglycin A with the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a 5-L-glutamyl amino acid, a member of cyclopropanes and an olefinic compound. It derives from a (2S,4R)-hypoglycin A.
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1R)-2-methylidenecyclopropyl]ethyl]amino]-5-oxopentanoic acid
SMILES: C=C1C[C@@H]1C[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][=C][C][C@@H1][Ring1][Ring1][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1
Topological polar surface area: 130.0
XLogP: -3.2
The molecule is a phosphorus oxoanion obtained by selective deprotonation of two of the three phosphate OH groups of thiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphorothioic O,O,O-acid.
IUPAC name: hydroxy-dioxido-sulfanylidene-lambda5-phosphane
SMILES: [O-]P([O-])(O)=S
SELFIES: [O-1][P][Branch1][C][O-1][Branch1][C][O][=S]
InChI: InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/p-2
Topological polar surface area: 98.4
XLogP: -0.5
The molecule is the 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (6R)-5,10-methylenetetrahydrofolic acid. It is a conjugate acid of a (6R)-5,10-methenyltetrahydrofolate.
IUPAC name: (2S)-2-[[4-[(6aR)-3-amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl]amino]pentanedioic acid
SMILES: N=c1nc(O)c2c([nH]1)NC[C@@H]1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C@@H1][C][N+1][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=C][N][Ring2][Ring1][N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1
Topological polar surface area: 190.0
XLogP: -1.7
The molecule is a tetrol that is 2-aminoicosane with the four hydroxy substituents located at position 1, 3, 4 and 5. It has a role as a plant metabolite. It is an amino alcohol and a tetrol. It derives from a hydride of an icosane.
IUPAC name: 2-aminoicosane-1,3,4,5-tetrol
SMILES: CCCCCCCCCCCCCCCC(O)C(O)C(O)C(N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][O]
InChI: InChI=1S/C20H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)20(25)19(24)17(21)16-22/h17-20,22-25H,2-16,21H2,1H3
Topological polar surface area: 107.0
XLogP: 4.6
The molecule is the pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a (6S)-5-formyltetrahydrofolate(2-).
IUPAC name: (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILES: N=c1nc(O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O][C][=O]
InChI: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1
Topological polar surface area: 216.0
XLogP: -1.2
The molecule is an organic heterotricyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotricyclic compound, a polyphenol, an oxaspiro compound and a delta-lactone.
IUPAC name: 3-[5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5',6'-dihydroxy-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
SMILES: O=C1C=C(/C=C/c2ccc(O)c(O)c2)OC12C(c1cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o1)=Cc1cc(O)c(O)cc12
SELFIES: [O][=C][C][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][#C][C][Branch2][Ring2][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring2][Ring1][=N]
InChI: InChI=1S/C32H18O12/c33-20-4-2-13(5-21(20)34)1-3-15-8-28(39)32(44-15)18-11-25(38)22(35)7-14(18)6-19(32)26-12-27-29(31(41)42-26)16-9-23(36)24(37)10-17(16)30(40)43-27/h1-12,33-38H/b3-1+
Topological polar surface area: 200.0
XLogP: 3.1
The molecule is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings. It is an ortho-fused bicyclic arene and an indene.
IUPAC name: 1H-indene
SMILES: C1=Cc2ccccc2C1
SELFIES: [C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2]
InChI: InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
Topological polar surface area: 0.0
XLogP: 2.9
The molecule is a dipeptide composed of L-phenylalanine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-threonine.
IUPAC name: (2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N)Cc1ccccc1)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1
Topological polar surface area: 113.0
XLogP: -3.0
The molecule is a dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid. It has a role as an Escherichia coli metabolite. It derives from a pimelate(2-). It is a conjugate base of a 2,6-diaminopimelic acid.
IUPAC name: 2,6-diaminoheptanedioate
SMILES: NC(CCCC(N)C(=O)[O-])C(=O)[O-]
SELFIES: [N][C][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2
Topological polar surface area: 132.0
XLogP: -4.6
The molecule is a meroterpenoid that is ferruginol which has been substituted by an alpha-hydroxy group at position 6. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound and a meroterpenoid. It derives from a ferruginol.
IUPAC name: (3S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol
SMILES: CC(C)c1cc2c(cc1O)[C@@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1CC2
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring1][P]
InChI: InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1
Topological polar surface area: 40.5
XLogP: 5.2
The molecule is a stilbenoid isolated from Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as a metabolite. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid.
IUPAC name: 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES: COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][/C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][O][C@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch2][C][Ring1][=C]
InChI: InChI=1S/C30H38O5/c1-18(2)7-10-22-23(31)14-20(15-24(22)32)9-8-19-13-21-17-26-29(3,4)27(33)11-12-30(26,5)35-28(21)25(16-19)34-6/h7-9,13-16,26-27,31-33H,10-12,17H2,1-6H3/b9-8+/t26-,27-,30-/m1/s1
Topological polar surface area: 79.2
XLogP: 7.0
The molecule is a cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. It is a 3beta-hydroxy steroid, a cholestanoid and a 24-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.
IUPAC name: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][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][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H48O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
Topological polar surface area: 40.5
XLogP: 7.8
The molecule is a primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.
IUPAC name: 1-phenylpropan-2-amine
SMILES: CC(N)Cc1ccccc1
SELFIES: [C][C][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
Topological polar surface area: 26.0
XLogP: 1.8
The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.
IUPAC name: (4aR,10aS)-4a,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILES: CC(C)c1cc2c(cc1O)[C@@]1(O)CCCC(C)(C)[C@@H]1CC2=O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring1][S][=O]
InChI: InChI=1S/C19H26O3/c1-11(2)12-8-13-14(9-15(12)20)19(22)7-5-6-18(3,4)17(19)10-16(13)21/h8-9,11,17,20,22H,5-7,10H2,1-4H3/t17-,19-/m0/s1
Topological polar surface area: 57.5
XLogP: 3.6
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of an oscr#28(1-).
IUPAC name: 16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C22H42O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h18-20,22-24H,2-17H2,1H3,(H,25,26)/t18-,19+,20+,22+/m0/s1
Topological polar surface area: 96.2
XLogP: 5.4
The molecule is a conjugated linolenic acid having three double bonds located at positions 8, 10 and 12 (the 8E,10E,12Z-geoisomer) It has a role as a plant metabolite. It is an omega-6 fatty acid and a conjugated linolenic acid.
IUPAC name: (8E,10E,12Z)-octadeca-8,10,12-trienoic acid
SMILES: CCCCC/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][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+
Topological polar surface area: 37.3
XLogP: 6.7
The molecule is an alpha,beta-unsaturated aldehyde that is octa-2,7-dienal which is substituted by a hydroxy group at position 8, methyl groups at positions 2 and 6, and in which both double bonds have E configuration. It is an enol, an alpha,beta-unsaturated aldehyde and a terpenoid.
IUPAC name: (2E,7E)-8-hydroxy-2,6-dimethylocta-2,7-dienal
SMILES: C/C(C=O)=C\CCC(C)/C=C/O
SELFIES: [C][/C][Branch1][Ring1][C][=O][=C][\C][C][C][Branch1][C][C][/C][=C][/O]
InChI: InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-9,11H,3-4H2,1-2H3/b7-6+,10-5+
Topological polar surface area: 37.3
XLogP: 2.1
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, a secondary alcohol, an epoxide, an enone and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate.
IUPAC name: (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoic acid
SMILES: O=C(O)C(=O)/C=C1\CC[C@@H](O)[C@@H]2O[C@H]12
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][\C][C][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1]
InChI: InChI=1S/C9H10O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h3,5,7-8,10H,1-2H2,(H,12,13)/b4-3+/t5-,7-,8+/m1/s1
Topological polar surface area: 87.1
XLogP: -0.9
The molecule is a secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It derives from a hydride of an isopentane.
IUPAC name: 3-methylbutan-2-ol
SMILES: CC(C)C(C)O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][C][O]
InChI: InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
Topological polar surface area: 20.2
XLogP: 1.3
The molecule is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.
IUPAC name: 3-hydroxy-4-methoxybenzoic acid
SMILES: COc1ccc(C(=O)O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
Topological polar surface area: 66.8
XLogP: 1.4
The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Thr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Thr.
IUPAC name: (2S)-2-azaniumyl-5-[[(1S,2R)-1-carboxylato-2-hydroxypropyl]amino]-5-oxopentanoate
SMILES: C[C@@H](O)[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/p-1/t4-,5+,7+/m1/s1
Topological polar surface area: 157.0
XLogP: -3.1
The molecule is an aromatic ether that is diphenyl ether substituted at position 4 by a bromo group. It is an aromatic ether and an organobromine compound. It derives from a diphenyl ether.
IUPAC name: 1-bromo-4-phenoxybenzene
SMILES: Brc1ccc(Oc2ccccc2)cc1
SELFIES: [Br][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
Topological polar surface area: 9.2
XLogP: 4.4
The molecule is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, a bridged compound, a cyclic ketone, an enone, an isoquinoline alkaloid, a member of phenols, a tertiary amino compound and an organic heterotetracyclic compound. It is a conjugate base of a (4aR,10bS)-noroxomaritidine(1+). It is an enantiomer of a (4aS,10bR)-noroxomaritidine.
IUPAC name: (1S,10R)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one
SMILES: COc1cc2c(cc1O)CN1CC[C@]23C=CC(=O)C[C@@H]13
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][N][C][C][C@][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/t15-,16-/m1/s1
Topological polar surface area: 49.8
XLogP: 1.4