Mrv1652311081916412D          

 16 16  0  0  0  0            999 V2000
 9998.976110000.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9752 9999.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.829710000.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8307 9999.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.687810000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6878 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4025 9999.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1169 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.117010000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.402410000.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.402510001.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4024 9998.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6876 9998.0656    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0996 9997.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9727 9998.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2756 9997.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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
  5  1  1  1  0  0  0
  6  2  1  6  0  0  0
  8  4  1  6  0  0  0
  9  3  1  6  0  0  0
 10 11  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
  7 12  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM035164

> <DATABASE_NAME>
chemdb

> <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-/m0/s1

> <INCHI_KEY>
INAPMGSXUVUWAF-CNWJWELYSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.563720024288987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3S,4S,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>
6.194111788919007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585555

> <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>
myo-inositol 4-phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-Myo-inositol 4-phosphate

> <CAS>
46495-39-0

$$$$