Mrv1652305221918582D          

 18 18  0  0  0  0            999 V2000
   -1.7338    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -0.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0192   -0.9089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3046   -0.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3047    0.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0192    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.7403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.1538    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022407

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7?/m1/s1

> <INCHI_KEY>
CBIDVWSRUUODHL-QTSLKERKSA-N

> <FORMULA>
C7H15O10P

> <MOLECULAR_WEIGHT>
290.1618

> <EXACT_MASS>
290.040283212

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.215651978200704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.5119002913333333

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247741993726048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2219618298166233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4509675882027384

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
53.19619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022407

> <GENERIC_NAME>
D-Sedoheptulose 7-phosphate

$$$$