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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 FDB019971 (Butyl lactate)
Mrv1652305271900042D 10 9 0 0 0 0 999 V2000 -2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 10 7 1 0 0 0 0 M END > <DATABASE_ID> FDB019971 > <DATABASE_NAME> foodb > <SMILES> CCCCOC(=O)C(C)O > <INCHI_IDENTIFIER> InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3 > <INCHI_KEY> MRABAEUHTLLEML-UHFFFAOYSA-N > <FORMULA> C7H14O3 > <MOLECULAR_WEIGHT> 146.1843 > <EXACT_MASS> 146.094294314 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 16.252217462877827 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> butyl 2-hydroxypropanoate > <ALOGPS_LOGP> 0.63 > <JCHEM_LOGP> 0.9979635526666663 > <ALOGPS_LOGS> -0.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.999429786371088 > <JCHEM_PKA_STRONGEST_BASIC> -3.673849411441286 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 37.4825 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.84e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> butyl lactate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB019971 (Butyl lactate)