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Showing structure for FDB031320 (Caffeic acid 4-O-sulphate)
Mrv1652310011916302D 17 17 0 0 0 0 999 V2000 1.3701 -0.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 -1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 0.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 1.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4254 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -2.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -1.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 1.8063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 1.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 2.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 6 1 1 0 0 0 0 6 2 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 4 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 M END > <DATABASE_ID> FDB031320 > <DATABASE_NAME> foodb > <SMILES> OC(=O)\C=C\C1=CC(O)=C(OS(O)(=O)=O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+ > <INCHI_KEY> SNVAIAITQIIEMQ-DUXPYHPUSA-N > <FORMULA> C9H8O7S > <MOLECULAR_WEIGHT> 260.221 > <EXACT_MASS> 259.9990733 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 22.620002939997836 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid > <ALOGPS_LOGP> -0.36 > <JCHEM_LOGP> 1.7036422703333334 > <ALOGPS_LOGS> -2.55 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.1132383948463476 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.352428832120177 > <JCHEM_PKA_STRONGEST_BASIC> -4.428269762923368 > <JCHEM_POLAR_SURFACE_AREA> 121.13000000000001 > <JCHEM_REFRACTIVITY> 57.01350000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.28e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB031320 (Caffeic acid 4-O-sulphate)