introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative.
IUPAC name: (2R)-2-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-N-butyl-3-sulfanylpropanamide
SMILES: CCCCN=C(O)[C@H](CS)N=C(O)[C@H](N)c1ccc(O)cc1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H23N3O3S/c1-2-3-8-17-14(20)12(9-22)18-15(21)13(16)10-4-6-11(19)7-5-10/h4-7,12-13,19,22H,2-3,8-9,16H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m0/s1
Topological polar surface area: 105.0
XLogP: 0.9
The molecule is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is an enantiomer of a quizalofop-P.
IUPAC name: (2S)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
SMILES: C[C@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m0/s1
Topological polar surface area: 81.5
XLogP: 3.6
The molecule is a glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria. It has a role as an immunological adjuvant.
IUPAC name: (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N)O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][Ring1][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1
Topological polar surface area: 247.0
XLogP: -3.7
The molecule is an Aspidosperma alkaloid with formula C21H24N2O4 found in Catharantheus lanceus. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heterohexacyclic compound, a tertiary amino compound, an epoxide, a methyl ester, a secondary amino compound and a secondary alcohol. It is a conjugate base of a hoerhammericine(1+).
IUPAC name: methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-hydroxyethyl]-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@H]4O[C@@H]4[C@@]([C@@H](C)O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C@@H1][O][C@@H1][Ring1][Ring1][C@@][Branch1][=Branch1][C@@H1][Branch1][C][C][O][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C@H1][Ring1][O][Ring1][=C]
InChI: InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11-,15+,17+,19-,20+,21+/m1/s1
Topological polar surface area: 74.3
XLogP: 1.4
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA. It is a conjugate base of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(11Z,14Z)-3-oxoicosa-11,14-dienoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(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/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 417.0
XLogP: 0.7
The molecule is muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group. It derives from a muconic acid.
IUPAC name: (2E,4E)-3-(carboxymethyl)hexa-2,4-dienedioic acid
SMILES: O=C(O)/C=C/C(=C/C(=O)O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+,5-3-
Topological polar surface area: 112.0
XLogP: -0.1
The molecule is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric substituent and 4-hydroxy-3-methoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a dimethoxybenzene, a monosaccharide derivative and a member of phenols.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
SMILES: COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][=C][C][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C22H26O12/c1-29-14-6-10(4-5-12(14)23)21(28)32-9-16-17(25)18(26)19(27)22(34-16)33-11-7-13(24)20(31-3)15(8-11)30-2/h4-8,16-19,22-27H,9H2,1-3H3/t16-,17-,18+,19-,22-/m1/s1
Topological polar surface area: 174.0
XLogP: 0.6
The molecule is the L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6. It has a role as a human metabolite. It is a L-alpha-amino acid anion and a 4-hydroxyprolinate. It is a conjugate base of a 4-hydroxy-L-proline.
IUPAC name: (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILES: O=C([O-])[C@@H]1CC(O)CN1
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][C][C][Branch1][C][O][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p-1/t3?,4-/m0/s1
Topological polar surface area: 72.4
XLogP: -2.7
The molecule is a glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[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][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][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][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C22H40N2O16/c1-7(29)23-9(3-25)19(14(32)10(31)4-26)39-21-13(24-8(2)30)20(16(34)12(6-28)37-21)40-22-18(36)17(35)15(33)11(5-27)38-22/h9-22,25-28,31-36H,3-6H2,1-2H3,(H,23,29)(H,24,30)/t9-,10+,11+,12+,13+,14-,15-,16+,17-,18+,19+,20+,21-,22-/m0/s1
Topological polar surface area: 297.0
XLogP: -6.8
The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, an alpha,beta-unsaturated monocarboxylic acid, a lignan, an aldehyde and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CL(1-). It is an enantiomer of a (+)-DCA-CL.
IUPAC name: (E)-3-[(2R,3R)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILES: COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@H]2C=O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C@@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][Ring1][S][C][=O][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1
Topological polar surface area: 102.0
XLogP: 2.2
The molecule is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
IUPAC name: 2-hydroxy-5-methoxybenzoic acid
SMILES: COc1ccc(O)c(C(=O)O)c1
SELFIES: [C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
Topological polar surface area: 66.8
XLogP: 2.5
The molecule is an organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group. It is an organic phosphoramidate and a nucleotide-amino acid. It derives from an adenosine 5'-monophosphate.
IUPAC name: (3S)-3-amino-4-[[3-aminopropoxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]-4-oxobutanoic acid
SMILES: NCCCOP(=O)(N=C(O)[C@@H](N)CC(=O)O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [N][C][C][C][O][P][=Branch1][C][=O][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][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]
InChI: InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35?/m0/s1
Topological polar surface area: 273.0
XLogP: -7.2
The molecule is an alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. It has a role as a metabolite.
IUPAC name: tridecanedioic acid
SMILES: O=C(O)CCCCCCCCCCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
Topological polar surface area: 74.6
XLogP: 3.7
The molecule is tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a sinapoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: COc1cc(/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])O)cc(OC)c1[O-]
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][=Branch2][/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][=C][C][Branch1][Ring1][O][C][=C][Ring2][Branch1][N][O-1]
InChI: InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 439.0
XLogP: -4.3
The molecule is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 15-oxo-ETE.
IUPAC name: (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+
Topological polar surface area: 57.2
XLogP: 5.6
The molecule is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.
IUPAC name: dibenzothiophene 5,5-dioxide
SMILES: O=S1(=O)c2ccccc2-c2ccccc21
SELFIES: [O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
InChI: InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H
Topological polar surface area: 42.5
XLogP: 2.4
The molecule is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. It is an oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a pantoic acid. It is a conjugate acid of a 2-dehydropantoate.
IUPAC name: 4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
SMILES: CC(C)(CO)C(=O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
Topological polar surface area: 74.6
XLogP: -0.1
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has a role as a mouse metabolite. It is a monocarboxylic acid and a member of imidazoles. It derives from an acetic acid. It is a conjugate acid of an imidazol-4-ylacetate. It is a tautomer of an imidazol-5-ylacetic acid and a 2H-imidazol-4-ylacetic acid.
IUPAC name: 2-(1H-imidazol-5-yl)acetic acid
SMILES: O=C(O)Cc1cnc[nH]1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
Topological polar surface area: 66.0
XLogP: -0.4
The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
IUPAC name: tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
SMILES: CCOP(=S)(OCC)SCSC(C)(C)C
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
Topological polar surface area: 101.0
XLogP: 4.5
The molecule is a 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an alicyclic ketone, a prostaglandins D and a secondary allylic alcohol. It derives from a prostaglandin D2.
IUPAC name: 1,3-dihydroxypropan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-/m0/s1
Topological polar surface area: 124.0
XLogP: 1.6
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. It derives from a L-proline and a L-methionine.
IUPAC name: (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
SMILES: CSCC[C@H](N=C(O)[C@@H]1CCCN1)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
Topological polar surface area: 104.0
XLogP: -3.1
The molecule is a methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. It is a phenylalkylamine, a secondary amine and a methylaniline. It derives from an aniline.
IUPAC name: N-methylaniline
SMILES: CNc1ccccc1
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
Topological polar surface area: 12.0
XLogP: 1.7
The molecule is the simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group. It has a role as a mouse metabolite. It is a conjugate acid of a 3,6-dioxocyclohexa-1,4-dien-1-olate.
IUPAC name: 2-hydroxycyclohexa-2,5-diene-1,4-dione
SMILES: O=C1C=CC(=O)C(O)=C1
SELFIES: [O][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
Topological polar surface area: 54.4
XLogP: 0.2
The molecule is a cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration). It has a role as a human xenobiotic metabolite and a rat metabolite.
IUPAC name: (1R,2S,4S)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILES: CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)C2
SELFIES: [C][C][Branch1][C][C][C@@][C][C][C@@][Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Ring1][=Branch2]
InChI: InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
Topological polar surface area: 29.5
XLogP: 1.5
The molecule is a hydroxyisoflavone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a prenyl group at position 5. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite.
IUPAC name: 3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
SMILES: CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)cc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C20H18O6/c1-10(2)3-4-11-5-13(16(23)8-15(11)22)14-9-26-18-7-12(21)6-17(24)19(18)20(14)25/h3,5-9,21-24H,4H2,1-2H3
Topological polar surface area: 107.0
XLogP: 4.2
The molecule is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of 12-methyltetradecanoic acide with one of the primary alcoholic hydroxy groups of glycerophosphoglycerol. An antibiotic obtained from Bacillus subtilis 168, it has particular activity against certain fungi. The stereochemistries of the hydroxy groups at positions C-2 and C-2' and the methyl group at position C-12 have not been determined. It has a role as an antimicrobial agent, an antibacterial agent, an antifungal agent and a metabolite. It is a monoacylglycerol phosphate, a carboxylic ester and a member of glycerophosphoglycerols. It derives from a 12-methyltetradecanoic acid.
IUPAC name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 12-methyltetradecanoate
SMILES: CCC(C)CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C21H43O9P/c1-3-18(2)12-10-8-6-4-5-7-9-11-13-21(25)28-15-20(24)17-30-31(26,27)29-16-19(23)14-22/h18-20,22-24H,3-17H2,1-2H3,(H,26,27)
Topological polar surface area: 143.0
XLogP: 3.4
The molecule is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an immunosuppressive agent, a prodrug, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, an ether, a carboxylic ester and a tertiary amino compound. It derives from a mycophenolic acid and a 2-(morpholin-4-yl)ethanol.
IUPAC name: 2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#C][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
Topological polar surface area: 94.5
XLogP: 3.2
The molecule is a D-galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a glycerol.
IUPAC name: (2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropoxy)oxolane-3,4-diol
SMILES: OCC(O)CO[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
SELFIES: [O][C][C][Branch1][C][O][C][O][C@@H1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C9H18O8/c10-1-4(12)3-16-9-7(15)6(14)8(17-9)5(13)2-11/h4-15H,1-3H2/t4?,5-,6-,7-,8+,9-/m1/s1
Topological polar surface area: 140.0
XLogP: -3.4