ChEBI
  Mrv0541 02241222312D          

 19 18  0  0  1  0            999 V2000
    7.9183  -10.2126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9183  -11.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9183  -11.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9183  -12.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327  -13.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933  -10.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433  -10.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933  -11.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433  -11.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933  -11.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433  -11.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -9.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7625   -9.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -8.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -8.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -7.3520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -6.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -7.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579   -7.3521    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
  1  6  1  1  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
  3 11  1  1  0  0  0
  1 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00655

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@](O)(CO)[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-/m1/s1

> <INCHI_KEY>
ZKLLSNQJRLJIGT-UYFOZJQFSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.846955487713167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4R,5R)-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>
6.208664456329442

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1785942950504693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97450105916879

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.43469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructose 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00655

> <GENERIC_NAME>
D-fructose 1-phosphate

> <SYNONYMS>
1-O-phosphono-D-fructose; D-Fructose 1-phosphate; D-fructose-1-P; D-fructose-1-phosphate; fructofuranose 1-phosphate; fructose 1-phosphate; Fructose 1-phosphic acid; fructose-1-P; fructose-1-phosphate

$$$$