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Showing structure for FDB029941 (Quercetin 3'-sulfate)
Mrv1652309042000392D 26 28 0 0 0 0 999 V2000 -0.6595 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 2.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 2.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 2.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 2.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 2.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 1.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 3.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 0.9461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 0.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 10 13 1 0 0 0 0 2 14 1 0 0 0 0 11 15 1 0 0 0 0 17 15 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 M END > <DATABASE_ID> FDB029941 > <DATABASE_NAME> foodb > <SMILES> OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23) > <INCHI_KEY> OSCLBBUATYLBQA-UHFFFAOYSA-N > <FORMULA> C15H10O10S > <MOLECULAR_WEIGHT> 382.299 > <EXACT_MASS> 381.99946723 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 36 > <JCHEM_AVERAGE_POLARIZABILITY> 33.72629775926198 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> [2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid > <ALOGPS_LOGP> 0.65 > <JCHEM_LOGP> 2.330986117666667 > <ALOGPS_LOGS> -2.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.379838027559403 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.6333471731434743 > <JCHEM_PKA_STRONGEST_BASIC> -4.099795737806823 > <JCHEM_POLAR_SURFACE_AREA> 170.82 > <JCHEM_REFRACTIVITY> 86.85399999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.16e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> quercetin 3'-O-sulfate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB029941 (Quercetin 3'-sulfate)