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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for FDB012055 (Acetovanillone)
Mrv1652309272007372D 12 12 0 0 0 0 999 V2000 9969.4909 9968.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9972.3447 9970.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.0569 9970.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.3447 9971.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9971.6338 9970.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.9193 9970.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.2047 9970.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.2047 9969.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.9191 9968.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.6338 9969.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.9191 9968.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9971.6314 9967.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 1 8 1 0 0 0 0 5 2 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > <DATABASE_ID> FDB012055 > <DATABASE_NAME> foodb > <SMILES> COC1=CC(=CC=C1O)C(C)=O > <INCHI_IDENTIFIER> InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 > <INCHI_KEY> DFYRUELUNQRZTB-UHFFFAOYSA-N > <FORMULA> C9H10O3 > <MOLECULAR_WEIGHT> 166.1739 > <EXACT_MASS> 166.062994186 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 16.942995750186867 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one > <ALOGPS_LOGP> 1.62 > <JCHEM_LOGP> 1.0696567473333332 > <ALOGPS_LOGS> -1.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 16.559514731409475 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.274969994019505 > <JCHEM_PKA_STRONGEST_BASIC> -4.897013421414668 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 44.90490000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.04e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> apocynin > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012055 (Acetovanillone)