Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:44:34 UTC

Update Date

2021-09-24 08:44:34 UTC

HMDB ID

HMDB0304301

Secondary Accession Numbers

None

Metabolite Identification

Common Name

curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside

Description

Curcumin 4'-o-beta-d-gentiobiosyl 4''-o-beta-d-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Curcumin 4'-o-beta-d-gentiobiosyl 4''-o-beta-d-glucoside can be found in a number of food items such as chanterelle, mamey sapote, abalone, and wild leek, which makes curcumin 4'-o-beta-d-gentiobiosyl 4''-o-beta-d-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141512352D          

 60 64  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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -2.1434    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
    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
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 23 39  1  0  0  0  0
 22 40  1  0  0  0  0
 21 41  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 10 44  2  0  0  0  0
  8 45  1  0  0  0  0
  5 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 53 58  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
  3 48  1  0  0  0  0
M  END

HMDB0304301
     RDKit          3D
curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside
110114  0  0  0  0  0  0  0  0999 V2000
    3.4849    0.8848   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.5615    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.3849    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    2.7621    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    3.6588    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    5.0634    2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    5.4991    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    6.8947    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    7.6971    2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    7.5176   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    7.1672   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    8.0189   -2.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    6.0789   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    5.3842   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    4.2545   -2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    3.7506   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.6796   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.0543   -2.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.9675   -3.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.4442   -2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.9137   -2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.1289   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.5341   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -3.0358    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -3.2127    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -4.5805    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -4.7526    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852   -6.1232    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -6.4379   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295   -3.6554    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1317   -3.4654   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824   -2.3816    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763   -1.3155    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -2.3893    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -2.8801    2.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -0.7108   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -1.4416   -2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.7500   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.0976   -2.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    0.8705   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.0104   -4.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    2.5397   -3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.9136   -5.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.2860   -5.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    3.6256   -3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    3.1765    3.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.8449    4.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    0.9268    3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.3826    3.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.4867    2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -2.0910    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178   -2.7000    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -3.3846    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -4.0076    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -3.7753    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -3.7007   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -3.6736    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -4.9253    2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -2.6460    2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -3.1941    4.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.6312   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.0676   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    1.2744   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.0191    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.8164    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    4.7372    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    8.4975    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    8.6342   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    5.8277   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    5.8116   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    4.2069   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    2.3414   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.9240   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -0.4389   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -2.6588   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -3.2532   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -2.9367   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -4.6901    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638   -6.8911    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2991   -6.2865    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6002   -6.5278   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7569   -3.9013    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375   -4.1961   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6908   -2.2386    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7639   -1.2193    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -1.3718    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -2.4202    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944   -0.7842   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462   -1.0821   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    1.4167   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    1.8999   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    1.8939   -3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.4064   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    3.1402   -6.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    1.4435   -6.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.5014   -5.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    3.9904   -4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    3.8973    4.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    1.4500    5.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -1.2709    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -1.9618    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -2.6512    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -4.1789    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -4.7774    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -4.7910    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -3.7356   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.5098    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -5.6030    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -2.3541    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -2.9896    4.1980 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  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 18 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 48  3  1  0
 59 50  1  0
 45 15  1  0
 40 20  1  0
 34 25  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  6 65  1  0
  7 66  1  0
  9 67  1  0
 10 68  1  0
 13 69  1  0
 14 70  1  0
 16 71  1  0
 17 72  1  0
 20 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
 52101  1  0
 53102  1  0
 53103  1  0
 54104  1  0
 55105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 59109  1  0
 60110  1  0
M  END


  Mrv1533005141512352D          

 60 64  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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -2.1434    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
    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
 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 23 39  1  0  0  0  0
 22 40  1  0  0  0  0
 21 41  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 10 44  2  0  0  0  0
  8 45  1  0  0  0  0
  5 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 53 58  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304301

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3

> <INCHI_KEY>
ONUWIQDGPDCVOI-UHFFFAOYSA-N

> <FORMULA>
C39H50O21

> <MOLECULAR_WEIGHT>
854.808

> <EXACT_MASS>
854.28445863

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
86.54394623547972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-2.5479324756666655

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.771357534273573

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.897577928768236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860144575477

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
202.82840000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304301
     RDKit          3D
curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside
110114  0  0  0  0  0  0  0  0999 V2000
    3.4849    0.8848   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.5615    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.3849    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    2.7621    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    3.6588    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    5.0634    2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    5.4991    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    6.8947    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    7.6971    2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    7.5176   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    7.1672   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    8.0189   -2.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    6.0789   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    5.3842   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    4.2545   -2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    3.7506   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.6796   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.0543   -2.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.9675   -3.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.4442   -2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.9137   -2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.1289   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.5341   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -3.0358    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -3.2127    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -4.5805    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -4.7526    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852   -6.1232    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -6.4379   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295   -3.6554    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1317   -3.4654   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824   -2.3816    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763   -1.3155    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -2.3893    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -2.8801    2.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -0.7108   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -1.4416   -2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.7500   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.0976   -2.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    0.8705   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.0104   -4.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    2.5397   -3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.9136   -5.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.2860   -5.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    3.6256   -3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    3.1765    3.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.8449    4.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    0.9268    3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.3826    3.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.4867    2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -2.0910    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178   -2.7000    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -3.3846    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -4.0076    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -3.7753    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -3.7007   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -3.6736    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -4.9253    2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -2.6460    2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -3.1941    4.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.6312   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.0676   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    1.2744   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.0191    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.8164    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    4.7372    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    8.4975    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    8.6342   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    5.8277   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    5.8116   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    4.2069   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    2.3414   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.9240   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -0.4389   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -2.6588   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -3.2532   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -2.9367   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -4.6901    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638   -6.8911    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2991   -6.2865    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6002   -6.5278   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7569   -3.9013    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375   -4.1961   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6908   -2.2386    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7639   -1.2193    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -1.3718    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -2.4202    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944   -0.7842   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462   -1.0821   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    1.4167   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    1.8999   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    1.8939   -3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.4064   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    3.1402   -6.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    1.4435   -6.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.5014   -5.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    3.9904   -4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    3.8973    4.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    1.4500    5.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -1.2709    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -1.9618    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -2.6512    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -4.1789    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -4.7774    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -4.7910    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -3.7356   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.5098    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -5.6030    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -2.3541    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -2.9896    4.1980 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  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 18 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 48  3  1  0
 59 50  1  0
 45 15  1  0
 40 20  1  0
 34 25  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  6 65  1  0
  7 66  1  0
  9 67  1  0
 10 68  1  0
 13 69  1  0
 14 70  1  0
 16 71  1  0
 17 72  1  0
 20 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
 52101  1  0
 53102  1  0
 53103  1  0
 54104  1  0
 55105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 59109  1  0
 60110  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      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   60  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   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
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   41                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   23                                                            
CONECT   40   22                                                            
CONECT   41   21                                                            
CONECT   42   15   43                                                       
CONECT   43   42                                                            
CONECT   44   10                                                            
CONECT   45    8                                                            
CONECT   46    5   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49    3                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   50   56                                                  
CONECT   56   55                                                            
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   52   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

COMPND    HMDB0304301
HETATM    1  C1  UNL     1       3.485   0.885  -0.574  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.212   0.561   0.728  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.146   1.385   1.835  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.381   2.762   1.643  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.336   3.659   2.707  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.605   5.063   2.452  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.808   5.499   1.231  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.091   6.895   0.917  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.184   7.697   2.102  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.267   7.518  -0.189  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.232   7.167  -1.551  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.866   8.019  -2.357  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.573   6.079  -2.221  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.640   5.384  -1.696  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.873   4.255  -2.183  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.832   3.751  -1.384  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.052   2.680  -1.787  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.254   2.054  -2.985  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.528   0.968  -3.428  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.621   0.444  -2.766  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.665  -0.914  -2.507  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.585  -1.129  -1.425  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.375  -2.534  -0.989  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.998  -3.036   0.070  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.310  -3.213   0.218  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.629  -4.580   0.447  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.830  -4.753   1.079  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.385  -6.123   0.840  1.00  0.00           C  
HETATM   29  O8  UNL     1      -6.621  -6.438  -0.478  1.00  0.00           O  
HETATM   30  C22 UNL     1      -6.829  -3.655   0.807  1.00  0.00           C  
HETATM   31  O9  UNL     1      -7.132  -3.465  -0.522  1.00  0.00           O  
HETATM   32  C23 UNL     1      -6.282  -2.382   1.435  1.00  0.00           C  
HETATM   33  O10 UNL     1      -6.776  -1.315   0.692  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.800  -2.389   1.414  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.225  -2.880   2.594  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.948  -0.711  -1.808  1.00  0.00           C  
HETATM   37  O12 UNL     1      -4.467  -1.442  -2.878  1.00  0.00           O  
HETATM   38  C26 UNL     1      -3.955   0.750  -2.275  1.00  0.00           C  
HETATM   39  O13 UNL     1      -5.198   1.098  -2.773  1.00  0.00           O  
HETATM   40  C27 UNL     1      -2.959   0.871  -3.405  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.326   0.010  -4.412  1.00  0.00           O  
HETATM   42  C28 UNL     1       1.279   2.540  -3.782  1.00  0.00           C  
HETATM   43  O15 UNL     1       1.503   1.914  -5.009  1.00  0.00           O  
HETATM   44  C29 UNL     1       2.500   2.286  -5.922  1.00  0.00           C  
HETATM   45  C30 UNL     1       2.072   3.626  -3.376  1.00  0.00           C  
HETATM   46  C31 UNL     1       3.053   3.177   3.953  1.00  0.00           C  
HETATM   47  C32 UNL     1       2.821   1.845   4.156  1.00  0.00           C  
HETATM   48  C33 UNL     1       2.869   0.927   3.081  1.00  0.00           C  
HETATM   49  O16 UNL     1       2.636  -0.383   3.365  1.00  0.00           O  
HETATM   50  C34 UNL     1       2.638  -1.487   2.557  1.00  0.00           C  
HETATM   51  O17 UNL     1       3.965  -2.091   2.596  1.00  0.00           O  
HETATM   52  C35 UNL     1       4.118  -2.700   1.381  1.00  0.00           C  
HETATM   53  C36 UNL     1       5.488  -3.385   1.356  1.00  0.00           C  
HETATM   54  O18 UNL     1       5.751  -4.008   0.146  1.00  0.00           O  
HETATM   55  C37 UNL     1       3.096  -3.775   1.122  1.00  0.00           C  
HETATM   56  O19 UNL     1       2.783  -3.701  -0.261  1.00  0.00           O  
HETATM   57  C38 UNL     1       1.817  -3.674   1.862  1.00  0.00           C  
HETATM   58  O20 UNL     1       1.546  -4.925   2.456  1.00  0.00           O  
HETATM   59  C39 UNL     1       1.759  -2.646   2.966  1.00  0.00           C  
HETATM   60  O21 UNL     1       2.325  -3.194   4.126  1.00  0.00           O  
HETATM   61  H1  UNL     1       4.309   1.631  -0.654  1.00  0.00           H  
HETATM   62  H2  UNL     1       3.779  -0.068  -1.121  1.00  0.00           H  
HETATM   63  H3  UNL     1       2.630   1.274  -1.169  1.00  0.00           H  
HETATM   64  H4  UNL     1       3.589   3.019   0.641  1.00  0.00           H  
HETATM   65  H5  UNL     1       3.651   5.816   3.235  1.00  0.00           H  
HETATM   66  H6  UNL     1       3.823   4.737   0.467  1.00  0.00           H  
HETATM   67  H7  UNL     1       4.773   8.498   2.054  1.00  0.00           H  
HETATM   68  H8  UNL     1       4.519   8.634  -0.021  1.00  0.00           H  
HETATM   69  H9  UNL     1       3.883   5.828  -3.236  1.00  0.00           H  
HETATM   70  H10 UNL     1       2.267   5.812  -0.717  1.00  0.00           H  
HETATM   71  H11 UNL     1       0.650   4.207  -0.445  1.00  0.00           H  
HETATM   72  H12 UNL     1      -0.757   2.341  -1.121  1.00  0.00           H  
HETATM   73  H13 UNL     1      -1.680   0.924  -1.743  1.00  0.00           H  
HETATM   74  H14 UNL     1      -2.221  -0.439  -0.635  1.00  0.00           H  
HETATM   75  H15 UNL     1      -1.244  -2.659  -0.769  1.00  0.00           H  
HETATM   76  H16 UNL     1      -2.515  -3.253  -1.870  1.00  0.00           H  
HETATM   77  H17 UNL     1      -4.912  -2.937  -0.649  1.00  0.00           H  
HETATM   78  H18 UNL     1      -5.630  -4.690   2.193  1.00  0.00           H  
HETATM   79  H19 UNL     1      -5.664  -6.891   1.247  1.00  0.00           H  
HETATM   80  H20 UNL     1      -7.299  -6.287   1.479  1.00  0.00           H  
HETATM   81  H21 UNL     1      -7.600  -6.528  -0.673  1.00  0.00           H  
HETATM   82  H22 UNL     1      -7.757  -3.901   1.351  1.00  0.00           H  
HETATM   83  H23 UNL     1      -7.538  -4.196  -0.996  1.00  0.00           H  
HETATM   84  H24 UNL     1      -6.691  -2.239   2.481  1.00  0.00           H  
HETATM   85  H25 UNL     1      -7.764  -1.219   0.858  1.00  0.00           H  
HETATM   86  H26 UNL     1      -4.425  -1.372   1.279  1.00  0.00           H  
HETATM   87  H27 UNL     1      -4.627  -2.420   3.351  1.00  0.00           H  
HETATM   88  H28 UNL     1      -4.694  -0.784  -0.982  1.00  0.00           H  
HETATM   89  H29 UNL     1      -5.346  -1.082  -3.164  1.00  0.00           H  
HETATM   90  H30 UNL     1      -3.664   1.417  -1.420  1.00  0.00           H  
HETATM   91  H31 UNL     1      -5.517   1.900  -2.336  1.00  0.00           H  
HETATM   92  H32 UNL     1      -2.905   1.894  -3.809  1.00  0.00           H  
HETATM   93  H33 UNL     1      -2.572  -0.406  -4.894  1.00  0.00           H  
HETATM   94  H34 UNL     1       2.171   3.140  -6.554  1.00  0.00           H  
HETATM   95  H35 UNL     1       2.648   1.444  -6.640  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.435   2.501  -5.391  1.00  0.00           H  
HETATM   97  H37 UNL     1       2.879   3.990  -4.033  1.00  0.00           H  
HETATM   98  H38 UNL     1       3.018   3.897   4.763  1.00  0.00           H  
HETATM   99  H39 UNL     1       2.594   1.450   5.145  1.00  0.00           H  
HETATM  100  H40 UNL     1       2.485  -1.271   1.495  1.00  0.00           H  
HETATM  101  H41 UNL     1       4.169  -1.962   0.559  1.00  0.00           H  
HETATM  102  H42 UNL     1       6.240  -2.651   1.646  1.00  0.00           H  
HETATM  103  H43 UNL     1       5.415  -4.179   2.150  1.00  0.00           H  
HETATM  104  H44 UNL     1       6.336  -4.777   0.282  1.00  0.00           H  
HETATM  105  H45 UNL     1       3.571  -4.791   1.253  1.00  0.00           H  
HETATM  106  H46 UNL     1       3.642  -3.736  -0.741  1.00  0.00           H  
HETATM  107  H47 UNL     1       0.931  -3.510   1.174  1.00  0.00           H  
HETATM  108  H48 UNL     1       2.227  -5.603   2.182  1.00  0.00           H  
HETATM  109  H49 UNL     1       0.696  -2.354   3.121  1.00  0.00           H  
HETATM  110  H50 UNL     1       3.279  -2.990   4.198  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4    4   48
CONECT    4    5   64
CONECT    5    6   46   46
CONECT    6    7    7   65
CONECT    7    8   66
CONECT    8    9   10   10
CONECT    9   67
CONECT   10   11   68
CONECT   11   12   12   13
CONECT   13   14   14   69
CONECT   14   15   70
CONECT   15   16   16   45
CONECT   16   17   71
CONECT   17   18   18   72
CONECT   18   19   42
CONECT   19   20
CONECT   20   21   40   73
CONECT   21   22
CONECT   22   23   36   74
CONECT   23   24   75   76
CONECT   24   25
CONECT   25   26   34   77
CONECT   26   27
CONECT   27   28   30   78
CONECT   28   29   79   80
CONECT   29   81
CONECT   30   31   32   82
CONECT   31   83
CONECT   32   33   34   84
CONECT   33   85
CONECT   34   35   86
CONECT   35   87
CONECT   36   37   38   88
CONECT   37   89
CONECT   38   39   40   90
CONECT   39   91
CONECT   40   41   92
CONECT   41   93
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   94   95   96
CONECT   45   97
CONECT   46   47   98
CONECT   47   48   48   99
CONECT   48   49
CONECT   49   50
CONECT   50   51   59  100
CONECT   51   52
CONECT   52   53   55  101
CONECT   53   54  102  103
CONECT   54  104
CONECT   55   56   57  105
CONECT   56  106
CONECT   57   58   59  107
CONECT   58  108
CONECT   59   60  109
CONECT   60  110
END

HMDB0304301
     RDKit          3D
curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside
110114  0  0  0  0  0  0  0  0999 V2000
    3.4849    0.8848   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.5615    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.3849    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    2.7621    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    3.6588    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    5.0634    2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    5.4991    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    6.8947    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    7.6971    2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    7.5176   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    7.1672   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    8.0189   -2.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    6.0789   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    5.3842   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    4.2545   -2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    3.7506   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.6796   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.0543   -2.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.9675   -3.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.4442   -2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.9137   -2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.1289   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.5341   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -3.0358    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -3.2127    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -4.5805    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -4.7526    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852   -6.1232    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -6.4379   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295   -3.6554    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1317   -3.4654   -0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824   -2.3816    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7763   -1.3155    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -2.3893    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -2.8801    2.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -0.7108   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -1.4416   -2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.7500   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.0976   -2.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    0.8705   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.0104   -4.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    2.5397   -3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.9136   -5.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.2860   -5.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    3.6256   -3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    3.1765    3.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.8449    4.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    0.9268    3.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.3826    3.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.4867    2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -2.0910    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178   -2.7000    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -3.3846    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -4.0076    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -3.7753    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -3.7007   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -3.6736    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -4.9253    2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -2.6460    2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -3.1941    4.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.6312   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.0676   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    1.2744   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.0191    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.8164    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    4.7372    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    8.4975    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    8.6342   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    5.8277   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    5.8116   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    4.2069   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    2.3414   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.9240   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -0.4389   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -2.6588   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -3.2532   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -2.9367   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -4.6901    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638   -6.8911    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2991   -6.2865    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6002   -6.5278   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7569   -3.9013    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375   -4.1961   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6908   -2.2386    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7639   -1.2193    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -1.3718    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -2.4202    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944   -0.7842   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462   -1.0821   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    1.4167   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    1.8999   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    1.8939   -3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.4064   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    3.1402   -6.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    1.4435   -6.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.5014   -5.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    3.9904   -4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    3.8973    4.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    1.4500    5.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -1.2709    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -1.9618    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -2.6512    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -4.1789    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -4.7774    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -4.7910    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -3.7356   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.5098    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -5.6030    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -2.3541    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -2.9896    4.1980 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  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 18 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 48  3  1  0
 59 50  1  0
 45 15  1  0
 40 20  1  0
 34 25  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  6 65  1  0
  7 66  1  0
  9 67  1  0
 10 68  1  0
 13 69  1  0
 14 70  1  0
 16 71  1  0
 17 72  1  0
 20 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
 52101  1  0
 53102  1  0
 53103  1  0
 54104  1  0
 55105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 59109  1  0
 60110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₂₁

Average Molecular Weight

854.808

Monoisotopic Molecular Weight

854.28445863

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3

InChI Key

ONUWIQDGPDCVOI-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

Not Available

Not Available

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	-0.31	ALOGPS
logP	-2.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	202.83 m³·mol⁻¹	ChemAxon
Polarizability	86.54 Å³	ChemAxon
Number of Rings	5	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]+	274.373	32859911
AllCCS	[M+H-H2O]+	274.427	32859911
AllCCS	[M+Na]+	274.241	32859911
AllCCS	[M+NH4]+	274.277	32859911
AllCCS	[M-H]-	279.74	32859911
AllCCS	[M+Na-2H]-	285.378	32859911
AllCCS	[M+HCOO]-	291.599	32859911
DeepCCS	[M+H]+	273.261	30932474
DeepCCS	[M-H]-	271.366	30932474
DeepCCS	[M-2H]-	304.843	30932474
DeepCCS	[M+Na]+	278.9	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 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 10V, Positive-QTOF	splash10-01ri-0316098080-c6de9cc494359e00691a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 20V, Positive-QTOF	splash10-02vi-0609064000-82734c7360869f10cde1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 40V, Positive-QTOF	splash10-02ti-0809031010-f8ac8c77ee6dc094ee01	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0f9i-1413253190-f67634356810c2972c9c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 20V, Negative-QTOF	splash10-0200-3804089270-67c74047a5669472da2a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 40V, Negative-QTOF	splash10-0690-2519453030-40cafa278907b64d809e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 10V, Positive-QTOF	splash10-002u-0106029040-1f2a0d4691d56f7e30aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 20V, Positive-QTOF	splash10-000w-0908478140-278f44b438dafa401091	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 40V, Positive-QTOF	splash10-052k-1907373410-98473d748c82454fd48b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0ufs-0503490280-fde2581d2eb191584072	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 20V, Negative-QTOF	splash10-07ml-6422546930-10f8c66238746320d227	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside 40V, Negative-QTOF	splash10-0ktk-8906353260-d88ebf7edeb745fcf345	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

FDB030752

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

75239947

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 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside (HMDB0304301)

MOL for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

3D MOL for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

3D SDF for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

3D-SDF for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

PDB for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

3D PDB for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

SMILES for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

INCHI for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

Structure for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

3D Structure for HMDB0304301 (curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra