Biomarker data
Biomarkers
Microbial metabolites
Concentrations
Reproducibility
Correlations with exposures
Candidates from metabolomics
Associations with microbiota
Associations with cancer risk
Classifications
Compounds
Foods
Cancers
Biospecimens
Analytical methods
Cohorts
Publications
Structure search
Downloads
About
What is Exposome-Explorer?
Database statistics
Database releases
Related databases
Useful references
Credits and citing
Contact us
Showing structure for #
4-Pyridoxic acid.mol Mrv1652303182019222D 13 13 0 0 0 0 999 V2000 -0.3582 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -0.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 0.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 1.4448 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 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 10 2 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 M END > <DATABASE_ID> EE000157 > <DATABASE_NAME> test > <SMILES> CC1=NC=C(CO)C(C(O)=O)=C1O > <INCHI_IDENTIFIER> InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) > <INCHI_KEY> HXACOUQIXZGNBF-UHFFFAOYSA-N > <FORMULA> C8H9NO4 > <MOLECULAR_WEIGHT> 183.1614 > <EXACT_MASS> 183.053157781 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 17.185817118123126 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid > <ALOGPS_LOGP> -0.08 > <JCHEM_LOGP> -0.7503333510578963 > <ALOGPS_LOGS> -1.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.91317833557911 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.5470192618835608 > <JCHEM_PKA_STRONGEST_BASIC> 4.090673374822506 > <JCHEM_POLAR_SURFACE_AREA> 90.65000000000002 > <JCHEM_REFRACTIVITY> 44.5456 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.71e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> pyridoxic acid > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
Structure for EE000157 (4-Pyridoxic acid)
×
3D Structure for EE000157 (4-Pyridoxic acid)
×
4-Pyridoxic acid.mol Mrv1652303182019222D 13 13 0 0 0 0 999 V2000 -0.3582 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -0.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 0.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 1.4448 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 1 0 0 0 0 4 5 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 10 2 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 M END > <DATABASE_ID> EE000157 > <DATABASE_NAME> test > <SMILES> CC1=NC=C(CO)C(C(O)=O)=C1O > <INCHI_IDENTIFIER> InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) > <INCHI_KEY> HXACOUQIXZGNBF-UHFFFAOYSA-N > <FORMULA> C8H9NO4 > <MOLECULAR_WEIGHT> 183.1614 > <EXACT_MASS> 183.053157781 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 17.185817118123126 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid > <ALOGPS_LOGP> -0.08 > <JCHEM_LOGP> -0.7503333510578963 > <ALOGPS_LOGS> -1.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.91317833557911 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.5470192618835608 > <JCHEM_PKA_STRONGEST_BASIC> 4.090673374822506 > <JCHEM_POLAR_SURFACE_AREA> 90.65000000000002 > <JCHEM_REFRACTIVITY> 44.5456 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.71e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> pyridoxic acid > <JCHEM_VEBER_RULE> 0 $$$$