14765
  -OEChem-05112423092D

 42 38  0     1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0010    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    8.0010    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    8.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    8.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    9.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0010    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    7.0010    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    9.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.8671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000    8.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    9.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    3.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    2.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    3.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    3.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    8.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    9.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    9.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   10.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    9.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    8.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   10.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  1  0  0  0  0
 13 24  1  0  0  0  0
 13 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  CHG  6   1   2   2   2  10  -1  11  -1  14  -1  15  -1
M  END
> <PUBCHEM_COMPOUND_CID>
14765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAMAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diferrous;2,3-dihydroxypropyl phosphate;[3-hydroxy-1-(2-hydroxyethyl)propyl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
1,5-dihydroxypentan-3-yl phosphate;2,3-dihydroxypropyl phosphate;iron(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,5-dihydroxypentan-3-yl phosphate;2,3-dihydroxypropyl phosphate;iron(2+)

> <PUBCHEM_IUPAC_NAME>
1,5-dihydroxypentan-3-yl phosphate;2,3-dihydroxypropyl phosphate;iron(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,5-bis(oxidanyl)pentan-3-yl phosphate;2,3-bis(oxidanyl)propyl phosphate;iron(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diferrous;glyceryl phosphate;[3-hydroxy-1-(2-hydroxyethyl)propyl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H13O6P.C3H9O6P.2Fe/c6-3-1-5(2-4-7)11-12(8,9)10;4-1-3(5)2-9-10(6,7)8;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;/q;;2*+2/p-4

> <PUBCHEM_IUPAC_INCHIKEY>
CBEYZWBXIPZYNH-UHFFFAOYSA-J

> <PUBCHEM_EXACT_MASS>
479.897221

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18Fe2O12P2

> <PUBCHEM_MOLECULAR_WEIGHT>
479.86

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Fe+2].[Fe+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)C(CCO)OP(=O)([O-])[O-].C(C(COP(=O)([O-])[O-])O)O.[Fe+2].[Fe+2]

> <PUBCHEM_CACTVS_TPSA>
226

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.897221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  9  3

$$$$