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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 FDB012393 (Aceteugenol)
Mrv1652305052023342D 15 15 0 0 0 0 999 V2000 9998.5915 9998.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.8775 9999.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1635 9998.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8775 9999.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.591510000.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.591510001.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.448010000.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.1612 9999.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.876410000.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.733810000.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.019310000.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.304810000.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.3047 9999.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0192 9998.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.7338 9999.1756 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 2 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 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 10 1 0 0 0 0 1 13 1 0 0 0 0 12 5 1 0 0 0 0 10 7 1 0 0 0 0 M END > <DATABASE_ID> FDB012393 > <DATABASE_NAME> foodb > <SMILES> COC1=C(OC(C)=O)C=CC(CC=C)=C1 > <INCHI_IDENTIFIER> InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 > <INCHI_KEY> SCCDQYPEOIRVGX-UHFFFAOYSA-N > <FORMULA> C12H14O3 > <MOLECULAR_WEIGHT> 206.2378 > <EXACT_MASS> 206.094294314 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 29 > <JCHEM_AVERAGE_POLARIZABILITY> 22.281102713698136 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-methoxy-4-(prop-2-en-1-yl)phenyl acetate > <ALOGPS_LOGP> 3.00 > <JCHEM_LOGP> 2.5214062576666665 > <ALOGPS_LOGS> -3.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.901685759396831 > <JCHEM_POLAR_SURFACE_AREA> 35.53 > <JCHEM_REFRACTIVITY> 57.94090000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.51e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> eugenyl acetate > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB012393 (Aceteugenol)