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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 FDB017400 (7-Methyl-3-methylene-1,6-octadiene)
Mrv1652309272007432D 10 9 0 0 0 0 999 V2000 9979.3155 9978.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9978.6025 9977.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.8878 9978.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.1735 9977.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.4570 9978.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7426 9977.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.4570 9978.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9980.0307 9977.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9980.7458 9978.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9979.3155 9978.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 M END > <DATABASE_ID> FDB017400 > <DATABASE_NAME> foodb > <SMILES> CC(C)=CCCC(=C)C=C > <INCHI_IDENTIFIER> InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 > <INCHI_KEY> UAHWPYUMFXYFJY-UHFFFAOYSA-N > <FORMULA> C10H16 > <MOLECULAR_WEIGHT> 136.238 > <EXACT_MASS> 136.125200515 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 26 > <JCHEM_AVERAGE_POLARIZABILITY> 17.530537915576538 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 7-methyl-3-methylideneocta-1,6-diene > <ALOGPS_LOGP> 4.32 > <JCHEM_LOGP> 3.537100136666666 > <ALOGPS_LOGS> -3.25 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 48.379 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.75e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> α-myrcene > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB017400 (7-Methyl-3-methylene-1,6-octadiene)