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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB003367 (Benzyl acetate)
Mrv1652309122023052D 11 11 0 0 0 0 999 V2000 10000.749710001.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.464610000.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.177310001.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.892210000.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.177310001.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.036910000.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.322410001.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.607810000.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.6078 9999.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.3222 9999.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0369 9999.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > <DATABASE_ID> FDB003367 > <DATABASE_NAME> foodb > <SMILES> CC(=O)OCC1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 > <INCHI_KEY> QUKGYYKBILRGFE-UHFFFAOYSA-N > <FORMULA> C9H10O2 > <MOLECULAR_WEIGHT> 150.1745 > <EXACT_MASS> 150.068079564 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 16.032454846971223 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> benzyl acetate > <ALOGPS_LOGP> 2.07 > <JCHEM_LOGP> 1.6470214589999999 > <ALOGPS_LOGS> -2.46 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.005728626239905 > <JCHEM_POLAR_SURFACE_AREA> 26.3 > <JCHEM_REFRACTIVITY> 42.025400000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.20e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> benzyl acetate > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB003367 (Benzyl acetate)