Mrv0541 02231220562D          

 25 25  0  0  1  0            999 V2000
   14.9650  -10.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -9.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -9.0480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5361   -8.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -9.0480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8216   -9.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5361  -10.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361  -11.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071  -10.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -8.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361   -7.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9650   -8.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -7.3980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9650   -7.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361   -6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9650   -6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9650   -6.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6795   -5.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3918   -6.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1085   -5.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8207   -6.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5374   -5.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6818   -4.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3973   -4.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3996   -3.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  7  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  6  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00230

> <DATABASE_NAME>
YMDB

> <SMILES>
OC1C(O)[C@H](O)C(OP(O)(=O)OCC(COC=O)OC=O)[C@H](O)[C@H]1O

> <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-WSRCIYAPSA-N

> <FORMULA>
C11H19O13P

> <MOLECULAR_WEIGHT>
390.2345

> <EXACT_MASS>
390.056327206

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.846154765050215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00230

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

> <SYNONYMS>
(3-Phosphatidyl)-1-D-inositol; 1-Phosphatidyl-1D-myo-inositol; 1-Phosphatidyl-myo-inositol; 1,2-Diacyl-sn-glycero-3-phosphoinositol; Phosphatidyl-1D-myo-inositol; Phosphatidylinositol

$$$$