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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB015469 (beta-Ionone)
Mrv1652309042000382D 14 14 0 0 0 0 999 V2000 9998.7782 9999.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.4923 9998.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.2086 9999.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.9228 9998.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.208610000.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.3460 9997.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.8772 9998.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.350310000.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.3489 9999.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6345 9998.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6345 9998.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.3489 9997.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.0633 9998.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.0633 9998.9792 0.0000 C 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 1 0 0 0 0 3 5 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 13 6 1 0 0 0 0 13 7 1 0 0 0 0 9 8 1 0 0 0 0 M END > <DATABASE_ID> FDB015469 > <DATABASE_NAME> foodb > <SMILES> CC(=O)\C=C\C1=C(C)CCCC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ > <INCHI_KEY> PSQYTAPXSHCGMF-BQYQJAHWSA-N > <FORMULA> C13H20O > <MOLECULAR_WEIGHT> 192.2973 > <EXACT_MASS> 192.151415262 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 34 > <JCHEM_AVERAGE_POLARIZABILITY> 23.3550328930062 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one > <ALOGPS_LOGP> 4.11 > <JCHEM_LOGP> 3.2756236703333337 > <ALOGPS_LOGS> -3.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.705359453281254 > <JCHEM_PKA_STRONGEST_BASIC> -4.6863708112434415 > <JCHEM_POLAR_SURFACE_AREA> 17.07 > <JCHEM_REFRACTIVITY> 61.8221 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.04e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> β-ionone > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB015469 (beta-Ionone)