Mrv0541 02231220512D          

 16 15  0  0  1  0            999 V2000
    0.4775    0.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1921   -0.2336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2370   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1921   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    0.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.1786    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -0.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB024084

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1

> <INCHI_KEY>
ZKLLSNQJRLJIGT-OTWZMJIISA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.882231149367016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.208664456329444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1785942950504693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97450105916879

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbose 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024084

> <GENERIC_NAME>
Sorbose 1-phosphate

$$$$