62820
  -OEChem-05092422282D

 18 16  0     0  0  0  0  0  0999 V2000
    2.0000   -2.0675    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0675    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -0.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -0.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    1.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    2.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  3   1   2   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
62820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
113

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAAAAAAAQAABAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;[2-hydroxy-1-(hydroxymethyl)ethyl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;1,3-dihydroxypropan-2-yl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;1,3-dihydroxypropan-2-yl phosphate

> <PUBCHEM_IUPAC_NAME>
calcium;1,3-dihydroxypropan-2-yl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;1,3-bis(oxidanyl)propan-2-yl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(2-hydroxy-1-methylol-ethyl) phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
UHHRFSOMMCWGSO-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
209.9606158

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7CaO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
210.14

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.9606158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$