Mrv0541 02231219332D          

  8  7  0  0  0  0            999 V2000
   14.2781  -11.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9926  -11.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7071  -11.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4216  -11.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7071  -12.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7071  -11.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4216  -10.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1360  -11.8306    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002601

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)

> <INCHI_KEY>
DGADNPLBVRLJGD-UHFFFAOYSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.1039

> <EXACT_MASS>
120.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.653759540169283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.0859735986666668

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.345095100532951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5921284647538427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.172691351130413

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
25.096799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylglyceric acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002601

> <GENERIC_NAME>
A,b-Dihydroxyisobutyric acid

> <SYNONYMS>
2,3-dihydroxy-2-methyl-propanoate; 2,3-dihydroxy-2-methyl-propanoic acid; 2,3-dihydroxy-2-methylpropanoate; 2,3-dihydroxy-2-methylpropanoic acid; 2,3-dihydroxy-2-methylpropionate; 2,3-dihydroxy-2-methylpropionic acid; 2-C-methylglycerate; 2-C-methylglyceric acid; 2-methyl-2,3-dihydroxypropionate; 2-methyl-2,3-dihydroxypropionic acid; 2-methylglycerate; 2-methylglyceric acid; 2-methylglyceronate; 2-methylglyceronic acid; a,b-dihydroxyisobutyrate; a,b-dihydroxyisobutyric acid; a-methylglycerate; a-methylglyceric acid; alpha-methylglycerate; alpha-methylglyceric acid

$$$$