160647
  -OEChem-05092410072D

 31 30  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
    6.8671   -1.2500    0.0000 O   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
    6.0010    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
    9.4651    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
   11.1972    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 O   0  0  0  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
    7.7331    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  1  0  0  0  0  0  0  0  0  0
    8.5991   -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
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   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
    8.2700    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -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
    6.3301   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    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
    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
   11.7341   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
 12  2  1  6  0  0  0
  2 26  1  0  0  0  0
 13  3  1  6  0  0  0
  3 28  1  0  0  0  0
 14  4  1  1  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQICQCIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHK7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonooxy-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonooxyheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,5<I>S</I>,6<I>R</I>)-4,5,6-trihydroxy-2-oxo-7-phosphonooxyheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonooxyheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,5S,6R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-7-phosphonooxy-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,5S,6R)-4,5,6-trihydroxy-2-keto-7-phosphonooxy-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PJWIPEXIFFQAQZ-PUFIMZNGSA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
288.02463360

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
288.15

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

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

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.02463360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  2  6
13  3  6
14  4  5

$$$$