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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 FDB014962 ((-)-3-Isothujone)
Mrv1652309272007282D 11 12 0 0 0 0 999 V2000 9997.0132 9999.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.4257 9998.0062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9997.6807 9998.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.9107 9997.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.5612 9999.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.9481 9998.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.3897 9999.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.7922 9998.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6007 9998.0062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9996.3458 9998.7907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.4653 9999.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 9 8 1 1 0 0 0 1 10 1 0 0 0 0 10 5 1 0 0 0 0 9 2 1 0 0 0 0 10 8 1 1 0 0 0 3 11 2 0 0 0 0 M END > <DATABASE_ID> FDB014962 > <DATABASE_NAME> foodb > <SMILES> CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 > <INCHI_IDENTIFIER> InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1 > <INCHI_KEY> USMNOWBWPHYOEA-MRTMQBJTSA-N > <FORMULA> C10H16O > <MOLECULAR_WEIGHT> 152.2334 > <EXACT_MASS> 152.120115134 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 27 > <JCHEM_AVERAGE_POLARIZABILITY> 17.936038628511856 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one > <ALOGPS_LOGP> 1.74 > <JCHEM_LOGP> 2.2839903843333342 > <ALOGPS_LOGS> -2.54 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.422104234360747 > <JCHEM_POLAR_SURFACE_AREA> 17.07 > <JCHEM_REFRACTIVITY> 44.5396 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.38e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> thujone > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB014962 ((-)-3-Isothujone)