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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM003939: Cinnamaldehyde
Mrv1652309272007362D 10 10 0 0 0 0 999 V2000 10000.004810000.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.720510000.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.434110000.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.149810000.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.290210000.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.575810000.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.861210000.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8612 9999.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5757 9999.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2902 9999.5736 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 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 5 1 0 0 0 0 M END > <DATABASE_ID> CHEM003939 > <DATABASE_NAME> chemdb > <SMILES> O=C\C=C\C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ > <INCHI_KEY> KJPRLNWUNMBNBZ-QPJJXVBHSA-N > <FORMULA> C9H8O > <MOLECULAR_WEIGHT> 132.1592 > <EXACT_MASS> 132.057514878 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 18 > <JCHEM_AVERAGE_POLARIZABILITY> 14.476246951483136 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E)-3-phenylprop-2-enal > <ALOGPS_LOGP> 2.00 > <JCHEM_LOGP> 1.9774700076666665 > <ALOGPS_LOGS> -2.51 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.439447314621728 > <JCHEM_POLAR_SURFACE_AREA> 17.07 > <JCHEM_REFRACTIVITY> 42.1345 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.09e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> cinnamal > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for CHEM003939: Cinnamaldehyde