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Showing structure for #
Syringic acid Mrv1652305201900042D 14 14 0 0 0 0 999 V2000 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > <DATABASE_ID> EE001486 > <DATABASE_NAME> ExposomeExplorer > <SMILES> COC1=CC(=CC(OC)=C1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) > <INCHI_KEY> JMSVCTWVEWCHDZ-UHFFFAOYSA-N > <FORMULA> C9H10O5 > <MOLECULAR_WEIGHT> 198.174 > <EXACT_MASS> 198.052823422 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 18.770948525158104 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 4-hydroxy-3,5-dimethoxybenzoic acid > <ALOGPS_LOGP> 1.55 > <JCHEM_LOGP> 1.0119208709999998 > <ALOGPS_LOGS> -1.73 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.550188846644089 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.931934806367758 > <JCHEM_PKA_STRONGEST_BASIC> -4.61219102745602 > <JCHEM_POLAR_SURFACE_AREA> 75.99000000000001 > <JCHEM_REFRACTIVITY> 48.221500000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.71e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> syringic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for EE001486 (Syringic acid)
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3D Structure for EE001486 (Syringic acid)
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Syringic acid Mrv1652305201900042D 14 14 0 0 0 0 999 V2000 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > <DATABASE_ID> EE001486 > <DATABASE_NAME> ExposomeExplorer > <SMILES> COC1=CC(=CC(OC)=C1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) > <INCHI_KEY> JMSVCTWVEWCHDZ-UHFFFAOYSA-N > <FORMULA> C9H10O5 > <MOLECULAR_WEIGHT> 198.174 > <EXACT_MASS> 198.052823422 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 18.770948525158104 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 4-hydroxy-3,5-dimethoxybenzoic acid > <ALOGPS_LOGP> 1.55 > <JCHEM_LOGP> 1.0119208709999998 > <ALOGPS_LOGS> -1.73 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.550188846644089 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.931934806367758 > <JCHEM_PKA_STRONGEST_BASIC> -4.61219102745602 > <JCHEM_POLAR_SURFACE_AREA> 75.99000000000001 > <JCHEM_REFRACTIVITY> 48.221500000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.71e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> syringic acid > <JCHEM_VEBER_RULE> 0 $$$$