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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 FDB015966 (Terpinolene)
Mrv1652309272007392D 10 10 0 0 0 0 999 V2000 10001.095610000.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8103 9999.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.095610001.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2396 9998.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.668910000.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.954410000.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9544 9999.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6689 9998.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3834 9999.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.383410000.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 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 1 0 0 0 0 1 10 2 0 0 0 0 7 4 1 0 0 0 0 M END > <DATABASE_ID> FDB015966 > <DATABASE_NAME> foodb > <SMILES> CC(C)=C1CCC(C)=CC1 > <INCHI_IDENTIFIER> InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 > <INCHI_KEY> MOYAFQVGZZPNRA-UHFFFAOYSA-N > <FORMULA> C10H16 > <MOLECULAR_WEIGHT> 136.238 > <EXACT_MASS> 136.125200515 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 26 > <JCHEM_AVERAGE_POLARIZABILITY> 17.761823923291416 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene > <ALOGPS_LOGP> 3.82 > <JCHEM_LOGP> 3.118221156666667 > <ALOGPS_LOGS> -1.99 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 47.286199999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.38e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> terpinolene > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB015966 (Terpinolene)