Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB028333 (p-Cresol sulfate)
Mrv1652305261901152D 11 11 0 0 0 0 999 V2000 9998.9031 9999.5367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9998.4914 9998.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.3169 9998.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.1862 9999.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.763710001.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.048510000.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.334110001.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.619510000.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6195 9999.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3340 9999.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.0485 9999.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 1 9 1 0 0 0 0 6 5 1 0 0 0 0 M END > <DATABASE_ID> FDB028333 > <DATABASE_NAME> foodb > <SMILES> CC1=CC=C(C=C1)S(O)(=O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) > <INCHI_KEY> JOXIMZWYDAKGHI-UHFFFAOYSA-N > <FORMULA> C7H8O3S > <MOLECULAR_WEIGHT> 172.202 > <EXACT_MASS> 172.019414812 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 19 > <JCHEM_AVERAGE_POLARIZABILITY> 16.54787015323985 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-methylbenzene-1-sulfonic acid > <ALOGPS_LOGP> -0.88 > <JCHEM_LOGP> 1.6675739219999997 > <ALOGPS_LOGS> -1.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.1372879562372242 > <JCHEM_POLAR_SURFACE_AREA> 54.37 > <JCHEM_REFRACTIVITY> 41.7217 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.30e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> toluenesulfonic acid > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB028333 (p-Cresol sulfate)