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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D4880: Isoeugenol
Mrv1652309042000312D 12 12 0 0 0 0 999 V2000 9999.652410000.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.366710000.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.793310000.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.222110000.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.507710000.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5077 9999.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2221 9998.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9366 9999.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.936610000.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.081310000.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.078610000.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.7932 9998.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 4 5 2 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 8 9 2 0 0 0 0 9 4 1 0 0 0 0 1 9 1 0 0 0 0 5 3 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > <DATABASE_ID> T3D4880 > <DATABASE_NAME> t3db > <SMILES> COC1=CC(\C=C\C)=CC=C1O > <INCHI_IDENTIFIER> InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ > <INCHI_KEY> BJIOGJUNALELMI-ONEGZZNKSA-N > <FORMULA> C10H12O2 > <MOLECULAR_WEIGHT> 164.2011 > <EXACT_MASS> 164.083729628 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 18.29788150152988 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol > <ALOGPS_LOGP> 2.79 > <JCHEM_LOGP> 2.6353462913333328 > <ALOGPS_LOGS> -2.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.013922795139589 > <JCHEM_PKA_STRONGEST_BASIC> -4.8937792336789006 > <JCHEM_POLAR_SURFACE_AREA> 29.46 > <JCHEM_REFRACTIVITY> 49.8619 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.36e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> isoeugenol > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for T3D4880: Isoeugenol