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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000678 ((S)-Naringenin)
Mrv1652309272007432D 20 22 0 0 0 0 999 V2000 9999.6614 9997.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.232010001.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2367 9997.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.807810000.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.236710000.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5222 9999.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5221 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2366 9998.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.517710001.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.803210001.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.088710001.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.088510000.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8030 9999.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.517710000.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.662310000.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9478 9999.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9478 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6623 9998.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3768 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3768 9999.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 6 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 1 18 2 0 0 0 0 16 5 2 0 0 0 0 8 17 2 0 0 0 0 20 12 1 6 0 0 0 M END > <DATABASE_ID> FDB000678 > <DATABASE_NAME> foodb > <SMILES> OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 > <INCHI_KEY> FTVWIRXFELQLPI-ZDUSSCGKSA-N > <FORMULA> C15H12O5 > <MOLECULAR_WEIGHT> 272.2528 > <EXACT_MASS> 272.068473494 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 32 > <JCHEM_AVERAGE_POLARIZABILITY> 27.31257446768327 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one > <ALOGPS_LOGP> 2.47 > <JCHEM_LOGP> 2.835108050333333 > <ALOGPS_LOGS> -3.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.199181425928916 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.856155974915031 > <JCHEM_PKA_STRONGEST_BASIC> -4.950228081125502 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 71.28980000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.14e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> naringenin > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB000678 ((S)-Naringenin)