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Showing structure for #
Mrv1652310151922162D 13 13 0 0 1 0 999 V2000 -0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1467 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 2.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 6 8 1 1 0 0 0 9 3 1 0 0 0 0 9 4 2 0 0 0 0 10 1 1 0 0 0 0 10 4 1 0 0 0 0 10 5 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 6 13 1 1 0 0 0 M END > <DATABASE_ID> EE000539 > <DATABASE_NAME> ExposomeExplorer > <SMILES> [H][C@](N)(CC1=CN=CN1C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 > <INCHI_KEY> JDHILDINMRGULE-LURJTMIESA-N > <FORMULA> C7H11N3O2 > <MOLECULAR_WEIGHT> 169.1811 > <EXACT_MASS> 169.085126611 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 16.579381016239893 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid > <ALOGPS_LOGP> -2.89 > <JCHEM_LOGP> -3.3952407273413714 > <ALOGPS_LOGS> -1.39 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.960164078727427 > <JCHEM_PKA_STRONGEST_BASIC> 9.428858911874197 > <JCHEM_POLAR_SURFACE_AREA> 81.14 > <JCHEM_REFRACTIVITY> 42.9557 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.93e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3,methylhistidine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for EE000539 (3-Methylhistidine)
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3D Structure for EE000539 (3-Methylhistidine)
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Mrv1652310151922162D 13 13 0 0 1 0 999 V2000 -0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1467 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 2.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 6 8 1 1 0 0 0 9 3 1 0 0 0 0 9 4 2 0 0 0 0 10 1 1 0 0 0 0 10 4 1 0 0 0 0 10 5 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 6 13 1 1 0 0 0 M END > <DATABASE_ID> EE000539 > <DATABASE_NAME> ExposomeExplorer > <SMILES> [H][C@](N)(CC1=CN=CN1C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 > <INCHI_KEY> JDHILDINMRGULE-LURJTMIESA-N > <FORMULA> C7H11N3O2 > <MOLECULAR_WEIGHT> 169.1811 > <EXACT_MASS> 169.085126611 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 16.579381016239893 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid > <ALOGPS_LOGP> -2.89 > <JCHEM_LOGP> -3.3952407273413714 > <ALOGPS_LOGS> -1.39 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.960164078727427 > <JCHEM_PKA_STRONGEST_BASIC> 9.428858911874197 > <JCHEM_POLAR_SURFACE_AREA> 81.14 > <JCHEM_REFRACTIVITY> 42.9557 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.93e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3,methylhistidine > <JCHEM_VEBER_RULE> 0 $$$$