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Showing structure for FDB012801 (Ferulic acid)
Mrv1652310081716422D 16 16 0 0 0 0 999 V2000 -0.7145 2.0625 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 -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 -1.6500 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 2.1434 -1.2375 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 2.8579 -1.6500 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 -0.0000 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 7 2 1 0 0 0 0 7 3 1 0 0 0 0 7 6 2 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 9 8 2 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 10 2 0 0 0 0 13 10 1 0 0 0 0 14 1 1 0 0 0 0 14 9 1 0 0 0 0 15 3 1 0 0 0 0 16 5 1 0 0 0 0 M END > <DATABASE_ID> FDB012801 > <DATABASE_NAME> foodb > <SMILES> [H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3- > <INCHI_KEY> KSEBMYQBYZTDHS-HYXAFXHYSA-N > <FORMULA> C10H10O4 > <MOLECULAR_WEIGHT> 194.184 > <EXACT_MASS> 194.057908808 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 18.795717708305105 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid > <ALOGPS_LOGP> 1.58 > <JCHEM_LOGP> 1.6748496726666668 > <ALOGPS_LOGS> -2.33 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.982312686134675 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.26734883298399 > <JCHEM_PKA_STRONGEST_BASIC> -4.893961538434384 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 51.50400000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.06e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012801 (Ferulic acid)