Mrv0541 08131209242D          

 24 24  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  6  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 18  2  1  0  0  0  0
 19  6  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
  3 21  1  1  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
  6 24  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000917

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
IZZNRKJLBIYBJN-XMABDTGBSA-N

> <FORMULA>
C8H15O11P

> <MOLECULAR_WEIGHT>
318.1719

> <EXACT_MASS>
318.035197834

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.215452293218465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.769133414666667

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9583125228111724

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.472879570048741

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2697371164871907

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999995

> <JCHEM_REFRACTIVITY>
57.5905

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20068

> <GENERIC_NAME>
3-Deoxy-D-manno-octulosonate 8-phosphate

$$$$