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Showing structure for FDB012295 (Piceatannol)
cis-piceatannol Mrv1572001071617342D 20 21 0 0 0 0 999 V2000 13.5162 -4.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1037 -3.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2787 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5162 -5.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8663 -5.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1037 -6.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8663 -4.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8663 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6288 -3.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1037 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2787 -3.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2787 -6.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0413 -4.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0413 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8663 -7.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6288 -4.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6288 -2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3411 -4.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5162 -2.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3899 -7.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 19 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 6 20 1 0 0 0 0 M END > <DATABASE_ID> FDB012295 > <DATABASE_NAME> foodb > <SMILES> [H]\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1- > <INCHI_KEY> CDRPUGZCRXZLFL-UPHRSURJSA-N > <FORMULA> C14H12O4 > <MOLECULAR_WEIGHT> 244.246 > <EXACT_MASS> 244.073558866 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 30 > <JCHEM_AVERAGE_POLARIZABILITY> 24.30150905058958 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol > <ALOGPS_LOGP> 2.12 > <JCHEM_LOGP> 3.0988255646666665 > <ALOGPS_LOGS> -3.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.49495200373355 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.905793112852761 > <JCHEM_PKA_STRONGEST_BASIC> -5.678026138943371 > <JCHEM_POLAR_SURFACE_AREA> 80.92 > <JCHEM_REFRACTIVITY> 69.43640000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.70e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012295 (Piceatannol)