14208876
 OpenBabel05082101102D

 53 48  0  0  1  0  0  0  0  0999 V2000
   11.6711    0.9648    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    8.3251    0.0683    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    6.6520   -0.3800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981    0.5166    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711    1.9648    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -1.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393   -0.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6711    1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -2.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2216   -2.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6711    1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -3.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6711    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592    0.3271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5839   -0.8977    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9640    0.2577    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0322    0.7754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.6711    1.9648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6711    0.9648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9449    0.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    1.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711    2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -1.5354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1876   -2.1224    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.1711    2.8309    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9790   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4464   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    2.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947   -2.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6711    3.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -1.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0271   -2.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7911    2.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -0.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0083   -1.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8020   -0.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2788    3.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5885    3.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4566   -3.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7788    4.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0885    3.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -2.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612   -2.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2911    1.9648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0743   -4.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9811    4.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
  9 48  1  0  0  0  0
 10 25  1  0  0  0  0
 10 49  1  0  0  0  0
 11 26  1  0  0  0  0
 11 50  1  0  0  0  0
 12 30  1  0  0  0  0
 12 51  1  0  0  0  0
 13 31  1  0  0  0  0
 13 52  1  0  0  0  0
 14 32  1  0  0  0  0
 14 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 33  1  0  0  0  0
 25 28  1  0  0  0  0
 25 31  1  0  0  0  0
 25 34  1  0  0  0  0
 26 29  1  0  0  0  0
 26 32  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 31 44  1  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
M  CHG  8   1   3   2   3  15  -1  16  -1  17  -1  18  -1  19  -1  20  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
14208876

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
117

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPgMAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAAAAAAAQAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
diferric;2,3-dihydroxypropyl phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxypropyl phosphate;iron(3+)

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydroxypropyl phosphate;iron(3+)

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl phosphate;iron(3+)

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diferric;glyceryl phosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C3H9O6P.2Fe/c3*4-1-3(5)2-9-10(6,7)8;;/h3*3-5H,1-2H2,(H2,6,7,8);;/q;;;2*+3/p-6

>  <PUBCHEM_IUPAC_INCHIKEY>
AORRAZSRUFKDBZ-UHFFFAOYSA-H

>  <PUBCHEM_EXACT_MASS>
621.863946

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H21Fe2O18P3

>  <PUBCHEM_MOLECULAR_WEIGHT>
621.86

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(COP(=O)([O-])[O-])O)O.C(C(COP(=O)([O-])[O-])O)O.C(C(COP(=O)([O-])[O-])O)O.[Fe+3].[Fe+3]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(COP(=O)([O-])[O-])O)O.C(C(COP(=O)([O-])[O-])O)O.C(C(COP(=O)([O-])[O-])O)O.[Fe+3].[Fe+3]

>  <PUBCHEM_CACTVS_TPSA>
339

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
621.863946

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
25  10  3
26  11  3
24  9  3

$$$$
