ChEBI
  Mrv0541 02241222322D          

 23 22  0  0  1  0            999 V2000
   14.7400   -5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400   -6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400   -7.3818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7400   -8.2068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7400   -9.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7400   -9.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4545  -10.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4545   -5.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5650   -6.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150   -7.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5650   -7.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150   -8.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5650   -8.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150   -9.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5650   -9.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2874   -5.3271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0809   -5.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795   -6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2795   -4.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5073  -10.2536    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2459  -10.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4994   -9.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4994  -10.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  1  0  0  0
  3 11  1  1  0  0  0
  4 12  1  1  0  0  0
  4 13  1  1  0  0  0
  5 14  1  1  0  0  0
  5 15  1  1  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
  8 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13863

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1

> <INCHI_KEY>
XPYBSIWDXQFNMH-UYFOZJQFSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.807449408452014

> <JCHEM_AVERAGE_POLARIZABILITY>
25.515917012497084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-3.514163954666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6633055259483398

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0062538665777192

> <JCHEM_PKA_STRONGEST_BASIC>
-3.544752831448284

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
59.3076

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13863

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fosfructose

> <SYNONYMS>
1,6-di-O-phosphono-D-fructose; D-fructose 1,6-bisphosphate; Fosfructose; Fructose 1,6-bisphosphate; Fructose 1,6-diphosphate; Fructose-1,6-diphosphate; Harden-young ester; keto-D-fructose 1,6-bisphosphate

> <SALTS>
Fosfructose trisodium

$$$$