Mrv0541 07191208262D          
 
 20 19  0  0  1  0            999 V2000
   16.4840  -12.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7680  -11.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0557  -12.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7680  -10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397  -11.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5173  -11.8174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913  -11.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966  -12.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966  -10.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144  -11.7975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9290  -12.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6434  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0724  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7868  -12.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -13.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144  -10.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9290  -13.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579  -13.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0724  -10.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  6  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041967

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

> <INCHI_KEY>
RTNBXJBOAIDPME-SHUUEZRQSA-N

> <FORMULA>
C8H15O11P

> <MOLECULAR_WEIGHT>
318.1719

> <EXACT_MASS>
318.035197834

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.4638158476357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-3.159267155666666

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0617402924129666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4800967045224782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2720378133123393

> <JCHEM_POLAR_SURFACE_AREA>
202.04999999999998

> <JCHEM_REFRACTIVITY>
59.1142

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-deoxy-D-manno-octulosonate 8-phosphate

$$$$