27 24  0  0  1  0  0  0  0  0999 V2000
   17.0893  -16.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3016  -15.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5140  -16.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7194  -15.7530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9319  -16.4508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1442  -15.7530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3567  -16.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5691  -15.7530    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5140  -17.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7123  -14.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9319  -17.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1442  -14.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3496  -17.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5629  -20.9072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.3479  -21.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1381  -20.8984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9231  -21.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7133  -20.8894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5053  -21.5829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2955  -20.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0805  -21.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9250  -22.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7184  -19.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5002  -22.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1503  -19.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3499  -23.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7684  -18.8546    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  7 13  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  2  3  1  0     0  0
  7  8  1  0     0  0
  3  9  1  6     0  0
  3  4  1  0     0  0
  4 10  1  1     0  0
  5 11  1  1     0  0
  4  5  1  0     0  0
  6 12  1  1     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 17 22  1  1     0  0
 18 23  1  1     0  0
 19 24  1  6     0  0
 16 25  1  1     0  0
 15 26  2  0     0  0
M  CHG  3   8  -1  14  -1  27   2
M  END
> <ID>
CHEBI:31431

> <NAME>
Copper gluconate

> <STAR>
2

> <SYNONYM>
Copper gluconate

> <FORMULA>
2C6H11O7.Cu

> <MASS>
453.841

> <MONOISOTOPIC_MASS>
453.03055

> <CHARGE>
0

> <SMILES>
[Cu++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <INCHI>
InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1

> <INCHIKEY>
OCUCCJIRFHNWBP-IYEMJOQQSA-L

> <CAS_REGISTRY_NUMBER>
527-09-3

> <KEGG_COMPOUND_ACCESSION>
C12278

> <KEGG_DRUG_ACCESSION>
D02395

$$$$