Mrv0541 02241201502D          

 18 18  0  0  1  0            999 V2000
   10.8626   -7.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6077   -8.5518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1952   -7.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279   -7.7672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7827   -8.5518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7432   -7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979   -9.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925   -9.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6472   -7.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -6.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -6.4505    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -5.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -7.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0025   -6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2602   -8.0643    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7082   -8.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8122   -7.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8732   -8.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  6  0  0  0
  2  8  1  6  0  0  0
  1  9  1  6  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 10 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
  9 15  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028375

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
AAAFZMYJJHWUPN-TXICZTDVSA-N

> <FORMULA>
C5H12O11P2

> <MOLECULAR_WEIGHT>
310.0897

> <EXACT_MASS>
309.98548425

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
22.784799061003696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.5493363386666665

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4913750138310244

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8866511557619119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6809079478042834

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
51.7067

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028375

> <GENERIC_NAME>
Ribose 1,5-bisphosphate

$$$$