Toggle navigation
Browse
Library
Virtual Board
Providers
Production/Isolation Methods
About
How It Works
Video Tutorial
Charter of Good Practices
Contact Us
Links
FoodBAll Project
FooDB
Obtaining Commercial Standards
Register
Log In
foodcomex_compounds
Search
Showing structure for FDB031317 (4-Methyl-catechol-2-O-sulphate)
Mrv1652310081917422D 13 13 0 0 0 0 999 V2000 0.7145 -1.2375 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 1.4289 0.8250 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 C 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 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.1105 0.0000 O 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 -1.4289 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 5 1 1 0 0 0 0 5 2 1 0 0 0 0 5 4 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 13 10 2 0 0 0 0 13 11 2 0 0 0 0 13 12 1 0 0 0 0 M END > <DATABASE_ID> FDB031317 > <DATABASE_NAME> foodb > <SMILES> CC1=CC(OS(O)(=O)=O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11) > <INCHI_KEY> CMEBXVIUEVCAFK-UHFFFAOYSA-N > <FORMULA> C7H8O5S > <MOLECULAR_WEIGHT> 204.2 > <EXACT_MASS> 204.009244532 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 17.867956189335693 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2-hydroxy-5-methylphenyl)oxidanesulfonic acid > <ALOGPS_LOGP> -0.66 > <JCHEM_LOGP> 2.0542232156666667 > <ALOGPS_LOGS> -1.78 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 10.557453347350327 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.248998409276192 > <JCHEM_PKA_STRONGEST_BASIC> -4.367819156934712 > <JCHEM_POLAR_SURFACE_AREA> 83.83 > <JCHEM_REFRACTIVITY> 45.052800000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.35e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2-hydroxy-5-methylphenyl)oxidanesulfonic acid > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB031317 (4-Methyl-catechol-2-O-sulphate)