Structure #1
  Mrv0541 02241207032D          

 22 21  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001038

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(COP(O)(O)=O)C(O)C(O)C(O)C(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)

> <INCHI_KEY>
OKHXOUGRECCASI-UHFFFAOYSA-N

> <FORMULA>
C7H16O13P2

> <MOLECULAR_WEIGHT>
370.1417

> <EXACT_MASS>
370.006613622

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
27.83391100549345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4,5,6-tetrahydroxy-2-oxo-7-(phosphonooxy)heptyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-4.144498896666667

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.663933108817281

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0065590425670061

> <JCHEM_PKA_STRONGEST_BASIC>
-3.539513696987668

> <JCHEM_POLAR_SURFACE_AREA>
231.50999999999996

> <JCHEM_REFRACTIVITY>
65.2701

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5,6-tetrahydroxy-2-oxo-7-(phosphonooxy)heptyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20192

> <GENERIC_NAME>
Sedoheptulose 1,7-bisphosphate

$$$$