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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB012724 (Myricetin)
Mrv1652309272007442D 23 25 0 0 0 0 999 V2000 9999.6270 9997.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0536 9998.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.769310002.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.1966 9999.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.196610001.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2022 9997.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.773310000.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.202310000.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.4877 9999.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.4877 9998.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2022 9998.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.483110001.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.768710001.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.054110001.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.054110000.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7686 9999.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.483110000.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.627910000.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9134 9999.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9134 9998.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6279 9998.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3424 9998.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3424 9999.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 7 1 0 0 0 0 11 6 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 13 3 1 0 0 0 0 12 5 1 0 0 0 0 17 4 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 1 21 2 0 0 0 0 23 15 1 0 0 0 0 22 2 1 0 0 0 0 19 8 2 0 0 0 0 11 20 2 0 0 0 0 M END > <DATABASE_ID> FDB012724 > <DATABASE_NAME> foodb > <SMILES> OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H > <INCHI_KEY> IKMDFBPHZNJCSN-UHFFFAOYSA-N > <FORMULA> C15H10O8 > <MOLECULAR_WEIGHT> 318.2351 > <EXACT_MASS> 318.037567296 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 33 > <JCHEM_AVERAGE_POLARIZABILITY> 29.468621048343266 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 1.66 > <JCHEM_LOGP> 1.8527341423333332 > <ALOGPS_LOGS> -3.02 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.717616180605627 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.37283944754045 > <JCHEM_PKA_STRONGEST_BASIC> -4.050760199655586 > <JCHEM_POLAR_SURFACE_AREA> 147.68 > <JCHEM_REFRACTIVITY> 78.8431 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.01e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> myricetin > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012724 (Myricetin)