65246
  -OEChem-04262417372D

 29 28  0     1  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
 11  2  1  6  0  0  0
  2 24  1  0  0  0  0
 12  3  1  6  0  0  0
  3 25  1  0  0  0  0
 13  4  1  1  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQIAQAIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKZAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo-hexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,4R,5R)-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-keto-hexyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
ZKLLSNQJRLJIGT-UYFOZJQFSA-N

> <PUBCHEM_XLOGP3_AA>
-4.3

> <PUBCHEM_EXACT_MASS>
260.02971899

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
260.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.02971899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  2  6
12  3  6
13  4  5

$$$$