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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:45:01 UTC

Update Date

2021-09-24 08:45:02 UTC

HMDB ID

HMDB0304302

Secondary Accession Numbers

None

Metabolite Identification

Common Name

curcumin diglucoside

Description

5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Based on a literature review very few articles have been published on 5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533005141512352D          

 49 52  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  2  0  0  0  0
  8 34  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 37  1  0  0  0  0
M  END

HMDB0304302
     RDKit          3D
curcumin diglucoside
 89 92  0  0  0  0  0  0  0  0999 V2000
   -5.5695   -2.3688    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126   -1.3105   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021   -0.0876   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.1009   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.2909   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.6501   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    1.3283   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.4584   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.0612    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.0619    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.2210   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -0.4981    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.9698   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.1818   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.8472   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.6284    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.1972    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.0058    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -0.4234    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -0.7370    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    0.2290    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1435    0.5243    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076    1.6286    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8891    1.3082    2.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205   -0.7026    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -0.8379   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4437   -1.9635    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3272   -2.2225    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335   -2.0589    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -2.5851    3.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    0.2102   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    0.0078   -2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272    0.2041   -3.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    0.6252   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    2.3107   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    2.0929   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    0.8971   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3813    0.6275   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207    1.5494   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4974    0.8516   -1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5167   -1.2481   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5086   -2.5762   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9423   -0.6091    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2570    0.4719    2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1100    2.7342    1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -2.0342    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8069    1.7558    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7792    1.0204    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9172   -0.5568    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074   -0.1127   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250   -2.8174    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6412   -0.4118   -3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2087    2.4924   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4528   -0.8779   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7369    0.1618    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6963   -0.3888    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7209    2.4983    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 37  3  1  0
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 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
M  END


  Mrv1533005141512352D          

 49 52  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
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 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  2  0  0  0  0
  8 34  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 44  1  0  0  0  0
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 42 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304302

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)46-32-30(42)28(40)26(38)24(14-34)48-32)3-7-18(36)13-19(37)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(15-35)49-33/h3-13,24-36,38-43H,14-15H2,1-2H3

> <INCHI_KEY>
HQRWPYNQQYEQRQ-UHFFFAOYSA-N

> <FORMULA>
C33H40O16

> <MOLECULAR_WEIGHT>
692.667

> <EXACT_MASS>
692.231635208

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.94587681111221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.7770968300000001

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.900187111959639

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.897727236760334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
170.4151

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304302
     RDKit          3D
curcumin diglucoside
 89 92  0  0  0  0  0  0  0  0999 V2000
   -5.5695   -2.3688    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126   -1.3105   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021   -0.0876   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.1009   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.2909   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.6501   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    1.3283   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.4584   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.0612    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.0619    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.2210   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -0.4981    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.9698   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.1818   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.8472   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.6284    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.1972    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.0058    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -0.4234    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -0.7370    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    0.2290    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1435    0.5243    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076    1.6286    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8891    1.3082    2.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205   -0.7026    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -0.8379   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4437   -1.9635    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3272   -2.2225    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2738    0.6252   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    2.3107   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    2.0929   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3813    0.6275   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207    1.5494   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5167   -1.2481   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5086   -2.5762   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9423   -0.6091    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8118    0.4433    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2570    0.4719    2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1100    2.7342    1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1144   -2.6696   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9243    2.4094   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0465    1.8528   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.8445    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    0.0469    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636   -0.7422    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    0.9369    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069    1.7558    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5679    2.5831    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    1.0204    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9172   -0.5568    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6250   -2.8174    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029   -1.7523    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136   -2.7579    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174   -3.3999    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002   -0.1297   -3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    1.2769   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6412   -0.4118   -3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   15   32                                                       
CONECT   32   31                                                            
CONECT   33   10                                                            
CONECT   34    8                                                            
CONECT   35    5   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38    3                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0304302
HETATM    1  C1  UNL     1      -5.569  -2.369   0.002  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.513  -1.311  -0.149  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.102  -0.088  -0.658  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.791   0.101  -1.015  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.353   1.291  -1.515  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.004   1.650  -1.806  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.865   1.328  -1.325  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.498   0.458  -0.254  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.498  -0.061   0.421  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.193   0.062   0.198  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.048   0.221  -0.061  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.915  -0.498   0.831  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.676   0.970  -1.087  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.913   1.182  -1.324  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.172   0.847  -0.759  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.382   0.628   0.574  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.643   0.197   1.015  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.672  -0.006   0.138  1.00  0.00           C  
HETATM   19  O4  UNL     1       7.904  -0.423   0.541  1.00  0.00           O  
HETATM   20  C16 UNL     1       8.328  -0.737   1.838  1.00  0.00           C  
HETATM   21  O5  UNL     1       9.267   0.229   2.190  1.00  0.00           O  
HETATM   22  C17 UNL     1      10.144   0.524   1.159  1.00  0.00           C  
HETATM   23  C18 UNL     1      11.108   1.629   1.529  1.00  0.00           C  
HETATM   24  O6  UNL     1      11.889   1.308   2.629  1.00  0.00           O  
HETATM   25  C19 UNL     1      10.820  -0.703   0.603  1.00  0.00           C  
HETATM   26  O7  UNL     1      10.623  -0.838  -0.772  1.00  0.00           O  
HETATM   27  C20 UNL     1      10.444  -1.963   1.327  1.00  0.00           C  
HETATM   28  O8  UNL     1      11.327  -2.222   2.394  1.00  0.00           O  
HETATM   29  C21 UNL     1       9.033  -2.059   1.773  1.00  0.00           C  
HETATM   30  O9  UNL     1       9.021  -2.585   3.083  1.00  0.00           O  
HETATM   31  C22 UNL     1       6.497   0.210  -1.228  1.00  0.00           C  
HETATM   32  O10 UNL     1       7.536   0.008  -2.125  1.00  0.00           O  
HETATM   33  C23 UNL     1       7.427   0.204  -3.501  1.00  0.00           C  
HETATM   34  C24 UNL     1       5.274   0.625  -1.648  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.344   2.311  -1.644  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.646   2.093  -1.281  1.00  0.00           C  
HETATM   37  C27 UNL     1      -7.089   0.897  -0.773  1.00  0.00           C  
HETATM   38  O11 UNL     1      -8.381   0.628  -0.391  1.00  0.00           O  
HETATM   39  C28 UNL     1      -9.421   1.549  -0.498  1.00  0.00           C  
HETATM   40  O12 UNL     1     -10.497   0.852  -1.094  1.00  0.00           O  
HETATM   41  C29 UNL     1     -10.427  -0.446  -0.636  1.00  0.00           C  
HETATM   42  C30 UNL     1     -11.517  -1.248  -1.315  1.00  0.00           C  
HETATM   43  O13 UNL     1     -11.509  -2.576  -0.899  1.00  0.00           O  
HETATM   44  C31 UNL     1     -10.584  -0.597   0.853  1.00  0.00           C  
HETATM   45  O14 UNL     1     -11.942  -0.609   1.231  1.00  0.00           O  
HETATM   46  C32 UNL     1      -9.812   0.443   1.634  1.00  0.00           C  
HETATM   47  O15 UNL     1     -10.257   0.472   2.934  1.00  0.00           O  
HETATM   48  C33 UNL     1      -9.914   1.785   0.947  1.00  0.00           C  
HETATM   49  O16 UNL     1      -9.110   2.734   1.521  1.00  0.00           O  
HETATM   50  H1  UNL     1      -4.702  -2.034   0.639  1.00  0.00           H  
HETATM   51  H2  UNL     1      -5.114  -2.670  -0.962  1.00  0.00           H  
HETATM   52  H3  UNL     1      -6.052  -3.265   0.431  1.00  0.00           H  
HETATM   53  H4  UNL     1      -4.134  -0.788  -0.955  1.00  0.00           H  
HETATM   54  H5  UNL     1      -2.924   2.409  -2.705  1.00  0.00           H  
HETATM   55  H6  UNL     1      -0.975   1.829  -1.808  1.00  0.00           H  
HETATM   56  H7  UNL     1      -0.322  -0.651   1.121  1.00  0.00           H  
HETATM   57  H8  UNL     1       2.060  -1.490   0.612  1.00  0.00           H  
HETATM   58  H9  UNL     1       0.948   1.446  -1.838  1.00  0.00           H  
HETATM   59  H10 UNL     1       3.046   1.853  -2.271  1.00  0.00           H  
HETATM   60  H11 UNL     1       3.644   0.844   1.355  1.00  0.00           H  
HETATM   61  H12 UNL     1       5.721   0.047   2.082  1.00  0.00           H  
HETATM   62  H13 UNL     1       7.464  -0.742   2.505  1.00  0.00           H  
HETATM   63  H14 UNL     1       9.521   0.937   0.336  1.00  0.00           H  
HETATM   64  H15 UNL     1      11.807   1.756   0.666  1.00  0.00           H  
HETATM   65  H16 UNL     1      10.568   2.583   1.627  1.00  0.00           H  
HETATM   66  H17 UNL     1      12.779   1.020   2.373  1.00  0.00           H  
HETATM   67  H18 UNL     1      11.917  -0.557   0.747  1.00  0.00           H  
HETATM   68  H19 UNL     1      10.107  -0.113  -1.162  1.00  0.00           H  
HETATM   69  H20 UNL     1      10.625  -2.817   0.609  1.00  0.00           H  
HETATM   70  H21 UNL     1      11.003  -1.752   3.191  1.00  0.00           H  
HETATM   71  H22 UNL     1       8.414  -2.758   1.175  1.00  0.00           H  
HETATM   72  H23 UNL     1       9.617  -3.400   3.051  1.00  0.00           H  
HETATM   73  H24 UNL     1       8.400  -0.130  -3.961  1.00  0.00           H  
HETATM   74  H25 UNL     1       7.327   1.277  -3.802  1.00  0.00           H  
HETATM   75  H26 UNL     1       6.641  -0.412  -3.974  1.00  0.00           H  
HETATM   76  H27 UNL     1       5.095   0.802  -2.696  1.00  0.00           H  
HETATM   77  H28 UNL     1      -4.986   3.242  -2.041  1.00  0.00           H  
HETATM   78  H29 UNL     1      -7.345   2.915  -1.406  1.00  0.00           H  
HETATM   79  H30 UNL     1      -9.209   2.492  -0.989  1.00  0.00           H  
HETATM   80  H31 UNL     1      -9.453  -0.878  -0.945  1.00  0.00           H  
HETATM   81  H32 UNL     1     -11.342  -1.171  -2.405  1.00  0.00           H  
HETATM   82  H33 UNL     1     -12.479  -0.747  -1.103  1.00  0.00           H  
HETATM   83  H34 UNL     1     -12.269  -3.027  -1.342  1.00  0.00           H  
HETATM   84  H35 UNL     1     -10.177  -1.589   1.136  1.00  0.00           H  
HETATM   85  H36 UNL     1     -12.313   0.288   1.103  1.00  0.00           H  
HETATM   86  H37 UNL     1      -8.737   0.162   1.596  1.00  0.00           H  
HETATM   87  H38 UNL     1     -10.696  -0.389   3.149  1.00  0.00           H  
HETATM   88  H39 UNL     1     -10.982   2.063   0.877  1.00  0.00           H  
HETATM   89  H40 UNL     1      -8.721   2.498   2.378  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   53
CONECT    5    6   35   35
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9    9   10
CONECT   10   11   11   56
CONECT   11   12   13
CONECT   12   57
CONECT   13   14   14   58
CONECT   14   15   59
CONECT   15   16   16   34
CONECT   16   17   60
CONECT   17   18   18   61
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   62
CONECT   21   22
CONECT   22   23   25   63
CONECT   23   24   64   65
CONECT   24   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29   69
CONECT   28   70
CONECT   29   30   71
CONECT   30   72
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   73   74   75
CONECT   34   76
CONECT   35   36   77
CONECT   36   37   37   78
CONECT   37   38
CONECT   38   39
CONECT   39   40   48   79
CONECT   40   41
CONECT   41   42   44   80
CONECT   42   43   81   82
CONECT   43   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   48   86
CONECT   47   87
CONECT   48   49   88
CONECT   49   89
END

HMDB0304302
     RDKit          3D
curcumin diglucoside
 89 92  0  0  0  0  0  0  0  0999 V2000
   -5.5695   -2.3688    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126   -1.3105   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021   -0.0876   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.1009   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.2909   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.6501   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    1.3283   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.4584   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.0612    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.0619    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.2210   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -0.4981    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.9698   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.1818   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.8472   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.6284    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.1972    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.0058    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -0.4234    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -0.7370    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    0.2290    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1435    0.5243    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076    1.6286    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8891    1.3082    2.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205   -0.7026    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -0.8379   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4437   -1.9635    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3272   -2.2225    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335   -2.0589    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -2.5851    3.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    0.2102   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363    0.0078   -2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272    0.2041   -3.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    0.6252   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    2.3107   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457    2.0929   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    0.8971   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3813    0.6275   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207    1.5494   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4974    0.8516   -1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4270   -0.4462   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5167   -1.2481   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5086   -2.5762   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5836   -0.5966    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9423   -0.6091    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8118    0.4433    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2570    0.4719    2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9138    1.7854    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1100    2.7342    1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -2.0342    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -2.6696   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -3.2655    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -0.7877   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    2.4094   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.8294   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.6508    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -1.4903    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    1.4462   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    1.8528   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.8445    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    0.0469    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636   -0.7422    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    0.9369    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069    1.7558    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5679    2.5831    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    1.0204    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9172   -0.5568    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074   -0.1127   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250   -2.8174    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029   -1.7523    3.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136   -2.7579    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174   -3.3999    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002   -0.1297   -3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    1.2769   -3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6412   -0.4118   -3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    0.8024   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857    3.2423   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446    2.9152   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2087    2.4924   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4528   -0.8779   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3418   -1.1712   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4792   -0.7466   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2692   -3.0272   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1770   -1.5889    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3129    0.2877    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7369    0.1618    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6963   -0.3888    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9825    2.0629    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7209    2.4983    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
  5 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 41 44  1  0
 44 45  1  0
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 46 48  1  0
 48 49  1  0
 37  3  1  0
 48 39  1  0
 34 15  1  0
 29 20  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
 10 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
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 24 66  1  0
 25 67  1  0
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 42 81  1  0
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 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₆

Average Molecular Weight

692.667

Monoisotopic Molecular Weight

692.231635208

IUPAC Name

5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

Traditional Name

5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)46-32-30(42)28(40)26(38)24(14-34)48-32)3-7-18(36)13-19(37)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(15-35)49-33/h3-13,24-36,38-43H,14-15H2,1-2H3

InChI Key

HQRWPYNQQYEQRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Curcumin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Benzenoid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Oxacycle
Enol
Ether
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-6625 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.25	ALOGPS
logP	-0.78	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.42 m³·mol⁻¹	ChemAxon
Polarizability	70.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	254.973	32859911
AllCCS	[M+H-H2O]+	254.177	32859911
AllCCS	[M+Na]+	255.865	32859911
AllCCS	[M+NH4]+	255.672	32859911
AllCCS	[M-H]-	250.454	32859911
AllCCS	[M+Na-2H]-	254.731	32859911
AllCCS	[M+HCOO]-	259.531	32859911
DeepCCS	[M+H]+	251.424	30932474
DeepCCS	[M-H]-	249.492	30932474
DeepCCS	[M-2H]-	282.733	30932474
DeepCCS	[M+Na]+	257.242	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 10V, Positive-QTOF	splash10-01rx-0316097000-3a91d3cc8f54c0c0eb05	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 20V, Positive-QTOF	splash10-02vi-0819061000-4315f2251ed49783d08b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 40V, Positive-QTOF	splash10-014i-1907021000-589753e69747a31ea744	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 10V, Negative-QTOF	splash10-002f-0404159000-dc7e73913317c0584cc9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 20V, Negative-QTOF	splash10-01t9-1303194000-46fcdecf173737db40ab	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 40V, Negative-QTOF	splash10-016r-7609760000-c65be6be424705ffcf01	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 10V, Positive-QTOF	splash10-01pd-0319046000-2613fbff0709a669594d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 20V, Positive-QTOF	splash10-000t-0309473000-f6a55f888de651c7844a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 40V, Positive-QTOF	splash10-0006-1203091000-3c86894c7a64bdaaf69d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 10V, Negative-QTOF	splash10-01tc-0306094000-5814a0f9849d4850cd96	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 20V, Negative-QTOF	splash10-03dj-3427092000-b38e6d4328815f3c3c1f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin diglucoside 40V, Negative-QTOF	splash10-05tk-6506293000-01d1a9de3dc880132630	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030753

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for curcumin diglucoside (HMDB0304302)

MOL for HMDB0304302 (curcumin diglucoside)

3D MOL for HMDB0304302 (curcumin diglucoside)

3D SDF for HMDB0304302 (curcumin diglucoside)

3D-SDF for HMDB0304302 (curcumin diglucoside)

PDB for HMDB0304302 (curcumin diglucoside)

3D PDB for HMDB0304302 (curcumin diglucoside)

SMILES for HMDB0304302 (curcumin diglucoside)

INCHI for HMDB0304302 (curcumin diglucoside)

Structure for HMDB0304302 (curcumin diglucoside)

3D Structure for HMDB0304302 (curcumin diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra