16219796
  -OEChem-01250809542D

 21 19  0     1  0  0  0  0  0999 V2000
    2.8850    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    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
    4.0010    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
16219796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgPCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAABEBYIAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid; sodium

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid; sodium

> <PUBCHEM_IUPAC_NAME>
1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid; sodium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid; sodium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-3-keto-propane-1,2,3-tricarboxylic acid; sodium

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6O8.Na/c7-2(5(11)12)1(4(9)10)3(8)6(13)14;/h1-2,7H,(H,9,10)(H,11,12)(H,13,14);/f/h9,11,13H;

> <PUBCHEM_EXACT_MASS>
228.996037

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6NaO8

> <PUBCHEM_MOLECULAR_WEIGHT>
229.09681

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.996037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
11  2  3

$$$$

