Mrv1652303192001283D          

 10  9  0  0  0  0            999 V2000
    0.9300   -1.5187   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -0.2571   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.2557    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6534    0.5888    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -0.0552   -0.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0327    0.0662    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    1.6323    0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    0.1486    1.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    1.5470    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.5144   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000281

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@](O)([C@@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c1-5(10,4(8)9)3(7)2-6/h3,6-7,10H,2H2,1H3,(H,8,9)/t3-,5+/m0/s1

> <INCHI_KEY>
UXJDESUVPBNUTB-WVZVXSGGSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.13

> <EXACT_MASS>
150.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.506372203947933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3,4-trihydroxy-2-methylbutanoic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-1.7163085406666667

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.881251210332067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5261453566548537

> <JCHEM_PKA_STRONGEST_BASIC>
-2.985629963004815

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
31.059299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3,4-trihydroxy-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000281

> <GENERIC_NAME>
2-C-Methylaldotetronic acid

$$$$