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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
Mrv1652305221917262D 10 9 0 0 0 0 999 V2000 9998.9477 9999.1697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.2331 9998.7576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.5183 9999.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.8035 9998.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2331 9997.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6622 9998.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3797 9999.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.0932 9998.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6622 9997.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9477 9999.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 1 0 0 0 2 3 1 0 0 0 0 2 5 1 6 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000159 > <DATABASE_NAME> M2MDB > <SMILES> OC[C@@H](O)[C@@H](O)C(=O)CO > <INCHI_IDENTIFIER> InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1 > <INCHI_KEY> ZAQJHHRNXZUBTE-NQXXGFSBSA-N > <FORMULA> C5H10O5 > <MOLECULAR_WEIGHT> 150.1299 > <EXACT_MASS> 150.05282343 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 13.47344240400903 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4R)-1,3,4,5-tetrahydroxypentan-2-one > <ALOGPS_LOGP> -2.16 > <JCHEM_LOGP> -2.63669695 > <ALOGPS_LOGS> 0.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.995534588386644 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.569923731220491 > <JCHEM_PKA_STRONGEST_BASIC> -2.9797457089641277 > <JCHEM_POLAR_SURFACE_AREA> 97.99000000000001 > <JCHEM_REFRACTIVITY> 31.5993 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.78e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> D-ribulose > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xb2791e38>