516
  -OEChem-04192421482D

 32 31  0     1  0  0  0  0  0999 V2000
    8.5991    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  2  0  0  0  0
  8 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAADESggAICCAAAAxAIQACQCIAAAAAAAAAAAAEAAAAAABYAAAAAQAAFIAAAAACIJAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-3-oxidanyl-5-[oxidanyl(phosphonooxy)phosphoryl]oxy-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
SIGQQUBJQXSAMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
308.00622063

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O10P2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.00622063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  3  3

$$$$