Mrv1652311011917182D          

 21 21  0  0  1  0            999 V2000
   15.9251   -4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6396   -3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3542   -4.2524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0688   -3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3542   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2134   -4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4973   -3.8426    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.7834   -4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9105   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0862   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6392   -5.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0689   -4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2134   -2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6392   -1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0689   -2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6404   -4.2543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3550   -3.8419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3550   -3.0169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6404   -2.6044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9259   -3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9259   -3.8419    0.0000 C   0  0  1  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  6  1  6  0  0  0
 16 11  1  1  0  0  0
 17 12  1  6  0  0  0
 18 15  1  1  0  0  0
 19 14  1  6  0  0  0
 20 13  1  6  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001754

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7-,8-,9-/m1/s1

> <INCHI_KEY>
BMVUIWJCUQSHLZ-UJGXJMNGSA-N

> <FORMULA>
C9H19O11P

> <MOLECULAR_WEIGHT>
334.2143

> <EXACT_MASS>
334.066497962

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.803117703045235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-4.848051914666666

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.338351990720948

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335431742771062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964768452052

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
63.385

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21357

> <GENERIC_NAME>
Sn-Glycero-3-phospho-1-inositol

$$$$