Mrv0541 02231220522D          

 16 16  0  0  1  0            999 V2000
   13.3911   -3.0502    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -3.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -5.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -5.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -6.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056   -2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9786   -2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036   -3.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3911   -4.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9622   -4.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3911   -5.5253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9622   -5.5253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6766   -5.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
 15  6  1  1  0  0  0
  7 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024095

> <DATABASE_NAME>
foodb

> <SMILES>
OC1[C@H](O)[C@H](O)C(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?/m0/s1

> <INCHI_KEY>
INAPMGSXUVUWAF-LXOASSSBSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.647787993272374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5S,6S)-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>
6.19411178891901

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.64789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024095

> <GENERIC_NAME>
1D-Myo-inositol 3-phosphate

$$$$