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Showing structure for FDB022252 (Phytanic acid)
Mrv1652305231920272D 22 21 0 0 0 0 999 V2000 9995.4926 9996.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.2072 9996.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.9219 9996.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.6375 9996.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3510 9996.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.0664 9996.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.7800 9996.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.4955 9996.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2110 9996.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.9244 9996.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.6401 9996.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.9244 9997.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.0664 9997.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.2072 9997.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.7776 9996.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.0629 9996.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.3482 9996.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.6335 9996.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.9186 9996.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.2039 9996.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9991.9186 9997.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.3482 9997.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > <DATABASE_ID> FDB022252 > <DATABASE_NAME> foodb > <SMILES> CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22) > <INCHI_KEY> RLCKHJSFHOZMDR-UHFFFAOYSA-N > <FORMULA> C20H40O2 > <MOLECULAR_WEIGHT> 312.5304 > <EXACT_MASS> 312.302830524 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 62 > <JCHEM_AVERAGE_POLARIZABILITY> 41.09002581606026 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3,7,11,15-tetramethylhexadecanoic acid > <ALOGPS_LOGP> 7.28 > <JCHEM_LOGP> 7.404659163 > <ALOGPS_LOGS> -6.58 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.040832283720321 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 95.27799999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.17e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> phytanic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022252 (Phytanic acid)