Mrv1652310011601272D          

 32 32  0  0  1  0            999 V2000
    3.3809    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9816    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.9651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5691    2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441    0.9651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441    2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.3941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    0.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  2  0  0  0  0
 14  6  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  6  0  0  0
  9 17  1  6  0  0  0
 10 18  1  1  0  0  0
 21  1  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
  5 22  1  6  0  0  0
 23  2  1  0  0  0  0
 24 11  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
  5 26  1  6  0  0  0
 27  6  1  0  0  0  0
  7 28  1  6  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
 10 31  1  6  0  0  0
 32 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006953

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COC=O)(COP(O)(=O)OC1([H])[C@@]([H])(O)[C@@]([H])(O)C([H])(O)[C@]([H])(O)[C@@]1([H])O)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5-,6?,7-,8-,9-,10+,11?/m0/s1

> <INCHI_KEY>
GUBXYMKIJFOYOA-RYJPWIOHSA-N

> <FORMULA>
C11H19O13P

> <MOLECULAR_WEIGHT>
390.234

> <EXACT_MASS>
390.05632767

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.79089106728325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-bis(formyloxy)propoxy]({[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-4.063198509999999

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715526

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.833256856862767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
72.707

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phosphatidyl-D-myo-inositol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006953

> <GENERIC_NAME>
1-Phosphatidyl-D-myo-inositol

$$$$