16070031
  -OEChem-05302104302D

 33 32  0     1  0  0  0  0  0999 V2000
   10.3312    0.2500    0.0000 P   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
    5.1350    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
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    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
   11.1972    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -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
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  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
    6.5380   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    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
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    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
    4.5981    1.5600    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
    8.2006    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 12  2  1  6  0  0  0
  2 25  1  0  0  0  0
 13  3  1  1  0  0  0
  3 26  1  0  0  0  0
 15  4  1  6  0  0  0
  4 29  1  0  0  0  0
 14  5  1  6  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16070031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQIAQAIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHK7CRAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-heptyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,4R,5R,6R)-3,4,5,6,7-pentakis(oxidanyl)-2-oxidanylidene-heptyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-keto-heptyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JPTRNFAYXMBCLJ-SHUUEZRQSA-N

> <PUBCHEM_XLOGP3_AA>
-5

> <PUBCHEM_EXACT_MASS>
290.04028367

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
290.16

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

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

> <PUBCHEM_CACTVS_TPSA>
185

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.04028367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  5
15  4  6
14  5  6

$$$$
