Mrv1652306251823472D          

 12 11  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0062057

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-5(9)11-6(2-7)3-10-4-8/h4,6-7H,2-3H2,1H3/t6-/m0/s1

> <INCHI_KEY>
OTBZCXAQBQMYNZ-LURJTMIESA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.141

> <EXACT_MASS>
162.052823422

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.991298600045278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(formyloxy)-3-hydroxypropan-2-yl acetate

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.0054619100000002

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57781326262116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834644789295037

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
34.3286

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(formyloxy)-3-hydroxypropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062057

> <GENERIC_NAME>
1,2-diacylglycerol

$$$$