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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
Mrv1652309272007442D 10 9 0 0 0 0 999 V2000 9998.9803 9997.7078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.2656 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5517 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.8362 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.1208 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.4074 9998.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9999.6950 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.4097 9997.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6950 9998.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9803 9996.8826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 1 0 0 0 2 3 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 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > <DATABASE_ID> M2MDB000075 > <DATABASE_NAME> M2MDB > <SMILES> NCCCC[C@H](N)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 > <INCHI_KEY> KDXKERNSBIXSRK-YFKPBYRVSA-N > <FORMULA> C6H14N2O2 > <MOLECULAR_WEIGHT> 146.1876 > <EXACT_MASS> 146.105527702 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 15.843749178427787 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2,6-diaminohexanoic acid > <ALOGPS_LOGP> -3.76 > <JCHEM_LOGP> -3.2145347205442243 > <ALOGPS_LOGS> -0.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.7382862451337 > <JCHEM_PKA_STRONGEST_BASIC> 10.288061623041543 > <JCHEM_POLAR_SURFACE_AREA> 89.34 > <JCHEM_REFRACTIVITY> 37.8095 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.05e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> L-lysine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0x9e00cd84>