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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
Mrv1652309272007392D 11 11 0 0 0 0 999 V2000 9999.978410000.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.6930 9999.7891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.409010000.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.1251 9999.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.409010001.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.6930 9998.9631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.590810000.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.9234 9999.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.1783 9999.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9999.0033 9999.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2582 9999.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 1 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 10 11 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000074 > <DATABASE_NAME> M2MDB > <SMILES> N[C@@H](CC1=CNC=N1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 > <INCHI_KEY> HNDVDQJCIGZPNO-YFKPBYRVSA-N > <FORMULA> C6H9N3O2 > <MOLECULAR_WEIGHT> 155.1546 > <EXACT_MASS> 155.069476547 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 14.670259477862192 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid > <ALOGPS_LOGP> -2.67 > <JCHEM_LOGP> -3.6160224799542067 > <ALOGPS_LOGS> -0.34 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.941172308417478 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8499726767043656 > <JCHEM_PKA_STRONGEST_BASIC> 9.437137464922305 > <JCHEM_POLAR_SURFACE_AREA> 92.0 > <JCHEM_REFRACTIVITY> 38.059 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.13e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> L-histidine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xa956b478>