21597501
  -OEChem-05112413582D

 24 23  0     1  0  0  0  0  0999 V2000
    7.7331    0.0600    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    0.0600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    0.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9651    0.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9651   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  3   6  -1   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21597501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAADACggAICAAAAAxCAQiBCAIAAAAAAAAAACAAAAAAAFAAAAQAAUAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(E)-4-hydroxy-3-methyl-but-2-enoxy]-oxido-phosphoryl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(<I>E</I>)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME>
[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(E)-3-methyl-4-oxidanyl-but-2-enoxy]-oxidanidyl-phosphoryl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(E)-4-hydroxy-3-methyl-but-2-enoxy]-oxido-phosphoryl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+

> <PUBCHEM_IUPAC_INCHIKEY>
MDSIZRKJVDMQOQ-GORDUTHDSA-K

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
258.97726624

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9O8P2-3

> <PUBCHEM_MOLECULAR_WEIGHT>
259.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])/CO

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.97726624

> <PUBCHEM_TOTAL_CHARGE>
-3

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$