Mrv1652309032023572D          

 16 16  0  0  0  0            999 V2000
 9998.231410000.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2304 9998.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.084710000.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0857 9998.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6575 9997.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9431 9999.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9430 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6576 9998.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3720 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3721 9999.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.657510000.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.657610001.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.372310001.4410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.960310002.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.087110001.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.784310002.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  6  0  0  0
  8  5  1  1  0  0  0
  9  4  1  6  0  0  0
 10  3  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB004821

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1

> <INCHI_KEY>
INAPMGSXUVUWAF-UOTPTPDRSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.135

> <EXACT_MASS>
260.029718997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.713995302463452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.9055756833333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.194111788919007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.6479

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inositol 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004821

> <GENERIC_NAME>
myo-Inositol 1-phosphate

$$$$