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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB021877 ((S)-3-Hydroxyisobutyric acid)
Mrv1652306242019402D 7 6 0 0 0 0 999 V2000 10000.0234 9999.7990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.308710000.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.738110000.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0234 9998.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5940 9999.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.308710001.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.4559 9999.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > <DATABASE_ID> FDB021877 > <DATABASE_NAME> foodb > <SMILES> C[C@@H](CO)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 > <INCHI_KEY> DBXBTMSZEOQQDU-VKHMYHEASA-N > <FORMULA> C4H8O3 > <MOLECULAR_WEIGHT> 104.1045 > <EXACT_MASS> 104.047344122 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 15 > <JCHEM_AVERAGE_POLARIZABILITY> 9.981369504774722 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-3-hydroxy-2-methylpropanoic acid > <ALOGPS_LOGP> -0.47 > <JCHEM_LOGP> -0.26059474566666674 > <ALOGPS_LOGS> 0.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.518589741896943 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.365338407814565 > <JCHEM_PKA_STRONGEST_BASIC> -2.6927927583619056 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 23.6198 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.71e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> (S)-3-hydroxyisobutyric acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB021877 ((S)-3-Hydroxyisobutyric acid)