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Showing structure for FDB016383 (Tamarixetin)
Mrv1652310051716072D 23 25 0 0 0 0 999 V2000 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 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 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 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 1.4289 -1.6500 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 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 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 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 7 2 1 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 11 9 2 0 0 0 0 12 6 2 0 0 0 0 13 10 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 7 1 0 0 0 0 16 15 2 0 0 0 0 17 8 1 0 0 0 0 18 9 1 0 0 0 0 19 10 1 0 0 0 0 20 14 2 0 0 0 0 21 15 1 0 0 0 0 22 1 1 0 0 0 0 22 11 1 0 0 0 0 23 12 1 0 0 0 0 23 16 1 0 0 0 0 M END > <DATABASE_ID> FDB016383 > <DATABASE_NAME> foodb > <SMILES> COC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 > <INCHI_KEY> FPLMIPQZHHQWHN-UHFFFAOYSA-N > <FORMULA> C16H12O7 > <MOLECULAR_WEIGHT> 316.2623 > <EXACT_MASS> 316.058302738 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 30.651344122880914 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 1.95 > <JCHEM_LOGP> 2.30219352 > <ALOGPS_LOGS> -3.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.931978609720254 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.382032578963958 > <JCHEM_PKA_STRONGEST_BASIC> -3.9553844501558304 > <JCHEM_POLAR_SURFACE_AREA> 116.45000000000002 > <JCHEM_REFRACTIVITY> 81.34450000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.51e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> tamarixetin > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB016383 (Tamarixetin)