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Showing metabocard for Copper(II) gluconate (HMDB0303732)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:12:27 UTC
Update Date2021-09-24 04:12:27 UTC
HMDB IDHMDB0303732
Secondary Accession NumbersNone
Metabolite Identification
Common NameCopper(II) gluconate
DescriptionCopper D-gluconate belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on Copper D-gluconate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303732 (Copper(II) gluconate)

  Mrv0541 02241214492D          

 27 24  0  0  0  0            999 V2000
    1.9557   -1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -3.1057    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -3.2601    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    2.2630    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.0385    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9557    2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    3.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3   3  -1  14   2  17  -1
M  END
Download

3D MOL for HMDB0303732 (Copper(II) gluconate)

HMDB0303732
     RDKit          3D
Copper(II) gluconate
 49 46  0  0  0  0  0  0  0  0999 V2000
    3.7329   -0.3041    0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.2646   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    0.9114   -1.0147 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7869    0.2772   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.5757   -0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.7312    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.4899    1.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.8289   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -1.9128    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.3929   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.7833    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.0018   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    1.0566   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -0.6819   -1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -0.4215   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -1.3016    0.2178 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0581    0.7767   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.0643    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.6553   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.8616    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -0.5538    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -1.6566   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.8216    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.9294   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0515    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    1.3356    0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cu  0  0  0  0  0 15  0  0  0  0  0  0
    1.6459    0.0512   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    2.1182   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.7466    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.4880    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -1.1285   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -2.7146    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.2073   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.0177    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.3128   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8755    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    1.9379   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    1.6950   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.3271    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    0.4995   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    2.4636   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -0.4650    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -2.4253    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.8810    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.7995   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -0.3736    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    0.1021    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.4786   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
M  CHG  3   3  -1  16  -1  27   2
M  END
Download

3D SDF for HMDB0303732 (Copper(II) gluconate)

  Mrv0541 02241214492D          

 27 24  0  0  0  0            999 V2000
    1.9557   -1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -3.1057    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -3.2601    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    2.2630    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.0385    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9557    2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    3.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3   3  -1  14   2  17  -1
M  END
> <DATABASE_ID>
HMDB0303732

> <DATABASE_NAME>
hmdb

> <SMILES>
[Cu++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
OCUCCJIRFHNWBP-UHFFFAOYSA-L

> <FORMULA>
C12H22CuO14

> <MOLECULAR_WEIGHT>
453.841

> <EXACT_MASS>
453.030556491

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.75459216185539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303732 (Copper(II) gluconate)

HMDB0303732
     RDKit          3D
Copper(II) gluconate
 49 46  0  0  0  0  0  0  0  0999 V2000
    3.7329   -0.3041    0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.2646   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    0.9114   -1.0147 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7869    0.2772   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.5757   -0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.7312    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.4899    1.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.8289   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -1.9128    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.3929   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.7833    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.0018   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    1.0566   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -0.6819   -1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -0.4215   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -1.3016    0.2178 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0581    0.7767   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.0643    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.6553   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.8616    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -0.5538    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -1.6566   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.8216    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.9294   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0515    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    1.3356    0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cu  0  0  0  0  0 15  0  0  0  0  0  0
    1.6459    0.0512   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    2.1182   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -1.7466    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.4880    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -1.1285   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -2.7146    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.2073   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.0177    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.3128   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8755    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    1.9379   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    1.6950   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.3271    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    0.4995   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    2.4636   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -0.4650    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -2.4253    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.8810    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.7995   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -0.3736    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    0.1021    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.4786   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
M  CHG  3   3  -1  16  -1  27   2
M  END
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PDB for HMDB0303732 (Copper(II) gluconate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.651  -3.651   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.504  -4.368   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.504  -5.797   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -4.224  -1.789   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.933  -1.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.645  -2.074   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.933  -3.651   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.213   0.072   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.357  -1.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.075  -2.074   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.363  -1.360   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.075  -3.651   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.072  -4.654   0.000  0.00  0.00           O+0
HETATM   14 Cu   UNK     0      -2.504  -6.086   0.000  0.00  0.00          Cu+2
HETATM   15  O   UNK     0       4.224   2.363   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.077   1.501   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.077   0.072   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -3.651   4.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.363   4.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.072   3.795   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.501   2.363   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.357   6.086   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.216   4.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.645   3.795   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.792   4.509   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.645   2.363   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.501   1.360   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    2   10   13                                                  
CONECT   13   12                                                            
CONECT   15   16                                                            
CONECT   16   15   17   26                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   20   22   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   16   24   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   48    0
END
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3D PDB for HMDB0303732 (Copper(II) gluconate)

COMPND    HMDB0303732
HETATM    1  O1  UNL     1       3.733  -0.304   0.857  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.235   0.265  -0.138  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.084   0.911  -1.015  1.00  0.00           O1-
HETATM    4  C2  UNL     1       1.787   0.277  -0.419  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.349   1.576  -0.232  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.017  -0.731   0.358  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.056  -0.490   1.733  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.386  -0.829  -0.162  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.988  -1.913   0.523  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.220   0.393  -0.002  1.00  0.00           C  
HETATM   11  O6  UNL     1      -1.356   0.783   1.324  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.635  -0.002  -0.460  1.00  0.00           C  
HETATM   13  O7  UNL     1      -3.508   1.057  -0.352  1.00  0.00           O  
HETATM   14  O8  UNL     1      -2.914  -0.682  -1.913  1.00  0.00           O  
HETATM   15  C7  UNL     1      -2.773  -0.421  -0.698  1.00  0.00           C  
HETATM   16  O9  UNL     1      -3.314  -1.302   0.218  1.00  0.00           O1-
HETATM   17  C8  UNL     1      -2.058   0.777  -0.278  1.00  0.00           C  
HETATM   18  O10 UNL     1      -2.371   1.064   1.071  1.00  0.00           O  
HETATM   19  C9  UNL     1      -0.552   0.655  -0.379  1.00  0.00           C  
HETATM   20  O11 UNL     1      -0.019   1.862   0.018  1.00  0.00           O  
HETATM   21  C10 UNL     1      -0.040  -0.554   0.326  1.00  0.00           C  
HETATM   22  O12 UNL     1      -0.737  -1.657  -0.216  1.00  0.00           O  
HETATM   23  C11 UNL     1       1.408  -0.822   0.084  1.00  0.00           C  
HETATM   24  O13 UNL     1       1.759  -0.929  -1.250  1.00  0.00           O  
HETATM   25  C12 UNL     1       2.340   0.051   0.882  1.00  0.00           C  
HETATM   26  O14 UNL     1       2.452   1.336   0.429  1.00  0.00           O  
HETATM   27 CU1  UNL     1       0.000   0.000   0.000  1.00  0.00          CU2+
HETATM   28  H1  UNL     1       1.646   0.051  -1.504  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.756   2.118  -0.967  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.520  -1.747   0.251  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.944   0.488   1.845  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.388  -1.128  -1.228  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.492  -2.715   0.205  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.857   1.207  -0.631  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.645  -0.018   1.840  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.610  -0.313  -1.526  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.943  -0.875   0.149  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.101   1.938  -0.449  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.338   1.695  -0.843  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.550   1.327   1.569  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.320   0.499  -1.476  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.207   2.464  -0.733  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.193  -0.465   1.415  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.481  -2.425   0.344  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.620  -1.881   0.493  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.498  -1.800  -1.642  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.363  -0.374   0.952  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.946   0.102   1.936  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.066   1.479  -0.310  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    6   28
CONECT    5   29
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   10   32
CONECT    9   33
CONECT   10   11   12   34
CONECT   11   35
CONECT   12   13   36   37
CONECT   13   38
CONECT   14   15   15
CONECT   15   16   17
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47   48
CONECT   26   49
END
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SMILES for HMDB0303732 (Copper(II) gluconate)

[Cu++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
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INCHI for HMDB0303732 (Copper(II) gluconate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Copper D-gluconic acidGenerator
Copper(II) gluconic acidGenerator
Chemical FormulaC12H22CuO14
Average Molecular Weight453.841
Monoisotopic Molecular Weight453.030556491
IUPAC Namecopper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)
Traditional Namecopper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)
CAS Registry NumberNot Available
SMILES
[Cu++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
InChI Identifier
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
InChI KeyOCUCCJIRFHNWBP-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Monosaccharide
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic transition metal salt
  • Polyol
  • Carbonyl group
  • Organic oxygen compound
  • Organic copper salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Organic salt
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+213.92832859911
AllCCS[M+H-H2O]+212.16632859911
AllCCS[M+Na]+215.99132859911
AllCCS[M+NH4]+215.53432859911
AllCCS[M-H]-177.0132859911
AllCCS[M+Na-2H]-177.82932859911
AllCCS[M+HCOO]-178.85332859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020127
KNApSAcK IDNot Available
Chemspider ID84020
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93070
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available