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Showing structure for FDB001946 (L-Leucine)
Mrv1652305221920012D 9 8 0 0 0 0 999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.9520 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 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 4 2 1 0 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 M END > <DATABASE_ID> FDB001946 > <DATABASE_NAME> foodb > <SMILES> CC(C)CC(N)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) > <INCHI_KEY> ROHFNLRQFUQHCH-UHFFFAOYSA-N > <FORMULA> C6H13NO2 > <MOLECULAR_WEIGHT> 131.1729 > <EXACT_MASS> 131.094628665 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 14.326257465589205 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-amino-4-methylpentanoic acid > <ALOGPS_LOGP> -1.82 > <JCHEM_LOGP> -1.5861571715466434 > <ALOGPS_LOGS> -0.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.787708882185853 > <JCHEM_PKA_STRONGEST_BASIC> 9.51901425787269 > <JCHEM_POLAR_SURFACE_AREA> 63.32000000000001 > <JCHEM_REFRACTIVITY> 34.1709 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.98e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> leucine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB001946 (L-Leucine)