16211688
  -OEChem-12200712022D

 40 36  0     1  0  0  0  0  0999 V2000
    5.7331    1.5000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1972    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8172    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2392    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
16211688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAAAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAAAAEAAAAAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium 3-methyl-2-oxo-pentanoate hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium 3-methyl-2-oxopentanoate hydrate

> <PUBCHEM_IUPAC_NAME>
calcium 3-methyl-2-oxopentanoate hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium 3-methyl-2-oxo-pentanoate hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium 2-keto-3-methyl-valerate hydrate

> <PUBCHEM_NIST_INCHI>
InChI=1/2C6H10O3.Ca.H2O/c2*1-3-4(2)5(7)6(8)9;;/h2*4H,3H2,1-2H3,(H,8,9);;1H2/q;;+2;/p-2/f2C6H9O3.Ca.H2O/q2*-1;m;

> <PUBCHEM_EXACT_MASS>
316.083494

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20CaO7

> <PUBCHEM_MOLECULAR_WEIGHT>
316.361

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.083494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
24854807

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
246468_ALDRICH

> <PUBCHEM_SUBSTANCE_SYNONYM>
246468_ALDRICH
3-Methyl-2-oxopentanoic acid calcium salt dihydrate

> <PUBCHEM_XREF_EXT_ID>
246468_ALDRICH

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/ALDRICH/246468

> <PUBCHEM_CID_ASSOCIATIONS>
16211688  1
47  2
962  2
5460341  2

> <PUBCHEM_NONSTANDARDBOND>
1  4  7
1  5  7

> <PUBCHEM_BONDANNOTATIONS>
1  4  4
1  5  4
10  14  3
9  13  3

$$$$