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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 #
Mrv1652302102020382D 10 9 0 0 0 0 999 V2000 9993.2233 9993.3504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9993.9374 9993.7625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9994.6531 9993.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.3686 9993.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9994.6531 9992.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.9374 9994.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9992.5086 9993.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.7936 9993.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9992.5086 9994.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.2233 9992.5250 0.0000 O 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 2 6 1 1 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > <DATABASE_ID> M2MDB000206 > <DATABASE_NAME> M2MDB > <SMILES> O[C@H]([C@@H](O)C(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 > <INCHI_KEY> FEWJPZIEWOKRBE-JCYAYHJZSA-N > <FORMULA> C4H6O6 > <MOLECULAR_WEIGHT> 150.0868 > <EXACT_MASS> 150.016437924 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 16 > <JCHEM_AVERAGE_POLARIZABILITY> 11.327063324959603 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R)-2,3-dihydroxybutanedioic acid > <ALOGPS_LOGP> -1.27 > <JCHEM_LOGP> -1.8287998886666665 > <ALOGPS_LOGS> 0.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.792876457889947 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.719041003817166 > <JCHEM_PKA_STRONGEST_BASIC> -4.330574673439462 > <JCHEM_POLAR_SURFACE_AREA> 115.06 > <JCHEM_REFRACTIVITY> 26.2134 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.61e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> L(+)-tartaric acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xb18e1938>