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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB015053 ((-)-alpha-Bisabolol)
Mrv1652307301922582D 17 17 0 0 0 0 999 V2000 9999.629310000.4122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.3439 9999.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.057110000.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7723 9999.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.485510000.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.1987 9999.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.485510001.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.040910001.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.216010001.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.7712 9998.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6293 9999.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9998.200610000.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.486110000.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.4861 9999.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2006 9998.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9151 9999.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.915110000.0006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 1 0 0 0 1 9 1 6 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 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 17 1 0 0 0 0 17 11 1 6 0 0 0 14 10 1 0 0 0 0 M END > <DATABASE_ID> FDB015053 > <DATABASE_NAME> foodb > <SMILES> [H][C@]1(CCC(C)=CC1)[C@](C)(O)CCC=C(C)C > <INCHI_IDENTIFIER> InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 > <INCHI_KEY> RGZSQWQPBWRIAQ-LSDHHAIUSA-N > <FORMULA> C15H26O > <MOLECULAR_WEIGHT> 222.3663 > <EXACT_MASS> 222.198365454 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 42 > <JCHEM_AVERAGE_POLARIZABILITY> 27.863086870988745 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol > <JCHEM_LOGP> 3.911965512666667 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -0.4708710633739094 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 72.1875 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB015053 ((-)-alpha-Bisabolol)