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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:26:56 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034572

Secondary Accession Numbers

HMDB34572

Metabolite Identification

Common Name

Chrysophanol 1-tetraglucoside

Description

Chrysophanol 1-tetraglucoside belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Chrysophanol 1-tetraglucoside has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make chrysophanol 1-tetraglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrysophanol 1-tetraglucoside.

Structure

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


  Mrv0541 05061307552D          

 63 69  0  0  0  0            999 V2000
    0.0000    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -5.7158    3.3000    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
    3.5724    1.2375    0.0000 C   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
    4.2868    2.4750    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
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    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
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    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
    2.8579    2.4750    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    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
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    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
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  2  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  2  0  0  0  0
 20 14  1  0  0  0  0
 21 13  2  0  0  0  0
 21 15  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 35 26  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 40  7  1  0  0  0  0
 41  8  1  0  0  0  0
 42 14  1  0  0  0  0
 43 22  2  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 25  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  2  0  0  0  0
 49 28  1  0  0  0  0
 50 29  1  0  0  0  0
 51 30  1  0  0  0  0
 52 31  1  0  0  0  0
 53 32  1  0  0  0  0
 54 33  1  0  0  0  0
 55 34  1  0  0  0  0
 56  9  1  0  0  0  0
 56 36  1  0  0  0  0
 57 10  1  0  0  0  0
 57 37  1  0  0  0  0
 58 15  1  0  0  0  0
 58 38  1  0  0  0  0
 59 16  1  0  0  0  0
 59 36  1  0  0  0  0
 60 17  1  0  0  0  0
 60 37  1  0  0  0  0
 61 18  1  0  0  0  0
 61 38  1  0  0  0  0
 62 19  1  0  0  0  0
 62 39  1  0  0  0  0
 63 35  1  0  0  0  0
 63 39  1  0  0  0  0
M  END

HMDB0034572
     RDKit          3D
Chrysophanol 1-tetraglucoside
113119  0  0  0  0  0  0  0  0999 V2000
    7.5849    3.7608   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    2.4245   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    1.5257   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.2727   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.6726   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337   -0.5418   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -0.6825    0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -1.6835   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -1.8008    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.6122    1.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -0.3307    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.6789   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.8779   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    2.2701   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    2.3330   -2.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1991    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    2.8885    1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    1.0156    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    0.9384    0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.3655    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    2.3178    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700    2.7333    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    2.5633    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485    1.2602   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7288    0.9968   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    0.4349   -2.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6798   -0.1562   -3.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -1.6301   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1383   -2.2222   -4.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576    0.1848   -3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7735   -0.4890   -4.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8317   -0.1764   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2114   -1.4990   -2.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9079    0.1577   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4716   -0.9705   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    2.0652    2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    2.5909    3.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    0.5828    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413   -0.0279    3.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.1940    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -0.7205    2.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.2655    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.3551    1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -3.0061   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -3.2272    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -2.9412   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -3.5467   -1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.5433   -2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.1173   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -0.0432    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224    0.8442    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    2.1100   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    0.4712    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2381    1.2716    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155   -0.8418    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140   -1.1439    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555   -2.3790    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526   -3.3084    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -3.0033    2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -3.9461    2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826   -1.7632    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -1.3655    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -2.1490    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847    4.2089   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    4.3867   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.6243   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    1.8358   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.4670   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -1.5125   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -2.1765    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -2.5892    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -1.2692   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    2.6378    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    1.5614   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    3.2657   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.8793   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    2.9618    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    2.2751    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    1.3143    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    1.6999    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953    3.8297    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8468    2.9046    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    3.2643   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    1.9811   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2803    0.2823   -4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138   -1.7293   -3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782   -2.1960   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731   -3.1934   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2424    1.2674   -3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2427   -1.2993   -4.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7547    0.4621   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9383   -1.9545   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4456    0.7890   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0217   -1.1193    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4967    2.2948    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    3.5964    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    0.1816    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60113  1  0
M  END


  Mrv0541 05061307552D          

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M  END
> <DATABASE_ID>
HMDB0034572

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3

> <INCHI_KEY>
CWGIPJXDFYVNHH-UHFFFAOYSA-N

> <FORMULA>
C39H50O24

> <MOLECULAR_WEIGHT>
902.7999

> <EXACT_MASS>
902.269202528

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
86.43711864854222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-4.1055782096666675

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.693875616330176

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.389872843878123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
391.20000000000016

> <JCHEM_REFRACTIVITY>
199.53830000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034572
     RDKit          3D
Chrysophanol 1-tetraglucoside
113119  0  0  0  0  0  0  0  0999 V2000
    7.5849    3.7608   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    2.4245   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    1.5257   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.2727   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.6726   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337   -0.5418   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -0.6825    0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -1.6835   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -1.8008    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.6122    1.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -0.3307    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.6789   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.8779   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    2.2701   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    2.3330   -2.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1991    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    2.8885    1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    1.0156    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    0.9384    0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.3655    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    2.3178    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700    2.7333    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    2.5633    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485    1.2602   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7288    0.9968   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    0.4349   -2.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6798   -0.1562   -3.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -1.6301   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1383   -2.2222   -4.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576    0.1848   -3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7735   -0.4890   -4.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8317   -0.1764   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2114   -1.4990   -2.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9079    0.1577   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4716   -0.9705   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    2.0652    2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    2.5909    3.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    0.5828    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413   -0.0279    3.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.1940    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -0.7205    2.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.2655    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.3551    1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -3.0061   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -3.2272    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -2.9412   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -3.5467   -1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.5433   -2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.1173   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -0.0432    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224    0.8442    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    2.1100   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    0.4712    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2381    1.2716    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155   -0.8418    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140   -1.1439    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555   -2.3790    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526   -3.3084    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -3.0033    2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -3.9461    2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1843   -2.1490    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4893    4.3867   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.6243   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    1.8358   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.4670   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -1.5125   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -2.1765    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -2.5892    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -1.2692   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    2.6378    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    1.5614   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    3.2657   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.8793   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    2.9618    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    2.2751    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    1.3143    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    1.6999    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953    3.8297    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8468    2.9046    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    3.2643   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    1.9811   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2803    0.2823   -4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138   -1.7293   -3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782   -2.1960   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731   -3.1934   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2424    1.2674   -3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2427   -1.2993   -4.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7547    0.4621   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9383   -1.9545   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4456    0.7890   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0217   -1.1193    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4967    2.2948    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    3.5964    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    0.1816    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    0.3647    4.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -0.4009    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -1.4495    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.5107    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -1.0390    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -3.8407   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -2.3759    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -3.5397   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -4.5283   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.4984   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -0.6917   -3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782    2.7946   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445   -0.4488    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787   -2.6490    3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729   -4.2745    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630   -4.0126    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.668  17.710   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2   12                                                       
CONECT    4    2   14                                                       
CONECT    5   11   13                                                       
CONECT    6   11   15                                                       
CONECT    7   16   40                                                       
CONECT    8   17   41                                                       
CONECT    9   19   56                                                       
CONECT   10   18   57                                                       
CONECT   11    1    5    6                                                  
CONECT   12    3   20   22                                                  
CONECT   13    5   21   22                                                  
CONECT   14    4   20   42                                                  
CONECT   15    6   21   58                                                  
CONECT   16    7   23   59                                                  
CONECT   17    8   26   60                                                  
CONECT   18   10   24   61                                                  
CONECT   19    9   25   62                                                  
CONECT   20   12   14   27                                                  
CONECT   21   13   15   27                                                  
CONECT   22   12   13   43                                                  
CONECT   23   16   28   44                                                  
CONECT   24   18   29   45                                                  
CONECT   25   19   30   46                                                  
CONECT   26   17   35   47                                                  
CONECT   27   20   21   48                                                  
CONECT   28   23   31   49                                                  
CONECT   29   24   32   50                                                  
CONECT   30   25   33   51                                                  
CONECT   31   28   36   52                                                  
CONECT   32   29   38   53                                                  
CONECT   33   30   39   54                                                  
CONECT   34   35   37   55                                                  
CONECT   35   26   34   63                                                  
CONECT   36   31   56   59                                                  
CONECT   37   34   57   60                                                  
CONECT   38   32   58   61                                                  
CONECT   39   33   62   63                                                  
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   14                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56    9   36                                                       
CONECT   57   10   37                                                       
CONECT   58   15   38                                                       
CONECT   59   16   36                                                       
CONECT   60   17   37                                                       
CONECT   61   18   38                                                       
CONECT   62   19   39                                                       
CONECT   63   35   39                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0034572
HETATM    1  C1  UNL     1       7.585   3.761  -1.651  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.776   2.425  -0.990  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.727   1.526  -1.032  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.781   0.273  -0.473  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.811  -0.673  -0.461  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.534  -0.542  -0.999  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.604  -0.682   0.021  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.688  -1.684  -0.108  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.983  -1.801   1.256  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.355  -0.612   1.544  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.288  -0.331   0.648  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.708   0.679  -0.123  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.114   1.878  -0.172  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.379   2.270  -1.562  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.661   2.333  -2.488  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.899   2.199   0.871  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.332   2.889   1.959  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.689   1.016   1.380  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.928   0.938   0.734  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.994   1.366   1.524  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.650   2.318   0.783  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.870   2.733   1.225  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.844   2.563   0.049  1.00  0.00           C  
HETATM   24  O9  UNL     1      -6.949   1.260  -0.334  1.00  0.00           O  
HETATM   25  C16 UNL     1      -7.729   0.997  -1.434  1.00  0.00           C  
HETATM   26  O10 UNL     1      -6.978   0.435  -2.439  1.00  0.00           O  
HETATM   27  C17 UNL     1      -7.680  -0.156  -3.449  1.00  0.00           C  
HETATM   28  C18 UNL     1      -7.418  -1.630  -3.541  1.00  0.00           C  
HETATM   29  O11 UNL     1      -8.138  -2.222  -4.584  1.00  0.00           O  
HETATM   30  C19 UNL     1      -9.158   0.185  -3.430  1.00  0.00           C  
HETATM   31  O12 UNL     1      -9.774  -0.489  -4.474  1.00  0.00           O  
HETATM   32  C20 UNL     1      -9.832  -0.176  -2.149  1.00  0.00           C  
HETATM   33  O13 UNL     1     -10.211  -1.499  -2.078  1.00  0.00           O  
HETATM   34  C21 UNL     1      -8.908   0.158  -1.003  1.00  0.00           C  
HETATM   35  O14 UNL     1      -8.472  -0.970  -0.330  1.00  0.00           O  
HETATM   36  C22 UNL     1      -6.406   2.065   2.443  1.00  0.00           C  
HETATM   37  O15 UNL     1      -5.847   2.591   3.611  1.00  0.00           O  
HETATM   38  C23 UNL     1      -6.226   0.583   2.345  1.00  0.00           C  
HETATM   39  O16 UNL     1      -6.441  -0.028   3.587  1.00  0.00           O  
HETATM   40  C24 UNL     1      -4.912   0.194   1.758  1.00  0.00           C  
HETATM   41  O17 UNL     1      -4.317  -0.720   2.662  1.00  0.00           O  
HETATM   42  C25 UNL     1      -0.964  -0.265   1.413  1.00  0.00           C  
HETATM   43  O18 UNL     1      -1.784  -1.355   1.036  1.00  0.00           O  
HETATM   44  C26 UNL     1       3.386  -3.006  -0.338  1.00  0.00           C  
HETATM   45  O19 UNL     1       4.265  -3.227   0.711  1.00  0.00           O  
HETATM   46  C27 UNL     1       4.190  -2.941  -1.626  1.00  0.00           C  
HETATM   47  O20 UNL     1       5.447  -3.547  -1.450  1.00  0.00           O  
HETATM   48  C28 UNL     1       4.330  -1.543  -2.130  1.00  0.00           C  
HETATM   49  O21 UNL     1       3.327  -1.117  -2.972  1.00  0.00           O  
HETATM   50  C29 UNL     1       8.002  -0.043   0.160  1.00  0.00           C  
HETATM   51  C30 UNL     1       9.022   0.844   0.196  1.00  0.00           C  
HETATM   52  C31 UNL     1       8.948   2.110  -0.377  1.00  0.00           C  
HETATM   53  C32 UNL     1      10.273   0.471   0.868  1.00  0.00           C  
HETATM   54  O22 UNL     1      11.238   1.272   0.920  1.00  0.00           O  
HETATM   55  C33 UNL     1      10.416  -0.842   1.488  1.00  0.00           C  
HETATM   56  C34 UNL     1      11.614  -1.144   2.109  1.00  0.00           C  
HETATM   57  C35 UNL     1      11.756  -2.379   2.697  1.00  0.00           C  
HETATM   58  C36 UNL     1      10.753  -3.308   2.685  1.00  0.00           C  
HETATM   59  C37 UNL     1       9.529  -3.003   2.053  1.00  0.00           C  
HETATM   60  O23 UNL     1       8.557  -3.946   2.060  1.00  0.00           O  
HETATM   61  C38 UNL     1       9.383  -1.763   1.461  1.00  0.00           C  
HETATM   62  C39 UNL     1       8.157  -1.365   0.790  1.00  0.00           C  
HETATM   63  O24 UNL     1       7.184  -2.149   0.728  1.00  0.00           O  
HETATM   64  H1  UNL     1       6.685   4.209  -1.194  1.00  0.00           H  
HETATM   65  H2  UNL     1       8.489   4.387  -1.490  1.00  0.00           H  
HETATM   66  H3  UNL     1       7.464   3.624  -2.759  1.00  0.00           H  
HETATM   67  H4  UNL     1       5.811   1.836  -1.539  1.00  0.00           H  
HETATM   68  H5  UNL     1       4.424   0.467  -1.457  1.00  0.00           H  
HETATM   69  H6  UNL     1       1.956  -1.513  -0.911  1.00  0.00           H  
HETATM   70  H7  UNL     1       2.631  -2.176   2.040  1.00  0.00           H  
HETATM   71  H8  UNL     1       1.183  -2.589   1.101  1.00  0.00           H  
HETATM   72  H9  UNL     1       0.252  -1.269  -0.005  1.00  0.00           H  
HETATM   73  H10 UNL     1       0.954   2.638   0.011  1.00  0.00           H  
HETATM   74  H11 UNL     1      -1.183   1.561  -1.866  1.00  0.00           H  
HETATM   75  H12 UNL     1      -0.861   3.266  -1.551  1.00  0.00           H  
HETATM   76  H13 UNL     1       1.371   2.879  -2.069  1.00  0.00           H  
HETATM   77  H14 UNL     1      -1.593   2.962   0.410  1.00  0.00           H  
HETATM   78  H15 UNL     1       0.378   2.275   2.297  1.00  0.00           H  
HETATM   79  H16 UNL     1      -1.963   1.314   2.430  1.00  0.00           H  
HETATM   80  H17 UNL     1      -3.662   1.700   2.528  1.00  0.00           H  
HETATM   81  H18 UNL     1      -5.795   3.830   1.481  1.00  0.00           H  
HETATM   82  H19 UNL     1      -7.847   2.905   0.421  1.00  0.00           H  
HETATM   83  H20 UNL     1      -6.569   3.264  -0.754  1.00  0.00           H  
HETATM   84  H21 UNL     1      -8.133   1.981  -1.831  1.00  0.00           H  
HETATM   85  H22 UNL     1      -7.280   0.282  -4.412  1.00  0.00           H  
HETATM   86  H23 UNL     1      -6.314  -1.729  -3.752  1.00  0.00           H  
HETATM   87  H24 UNL     1      -7.578  -2.196  -2.614  1.00  0.00           H  
HETATM   88  H25 UNL     1      -7.973  -3.193  -4.575  1.00  0.00           H  
HETATM   89  H26 UNL     1      -9.242   1.267  -3.574  1.00  0.00           H  
HETATM   90  H27 UNL     1     -10.243  -1.299  -4.139  1.00  0.00           H  
HETATM   91  H28 UNL     1     -10.755   0.462  -2.057  1.00  0.00           H  
HETATM   92  H29 UNL     1      -9.938  -1.954  -1.242  1.00  0.00           H  
HETATM   93  H30 UNL     1      -9.446   0.789  -0.237  1.00  0.00           H  
HETATM   94  H31 UNL     1      -9.022  -1.119   0.504  1.00  0.00           H  
HETATM   95  H32 UNL     1      -7.497   2.295   2.519  1.00  0.00           H  
HETATM   96  H33 UNL     1      -5.843   3.596   3.522  1.00  0.00           H  
HETATM   97  H34 UNL     1      -7.041   0.182   1.694  1.00  0.00           H  
HETATM   98  H35 UNL     1      -5.841   0.365   4.254  1.00  0.00           H  
HETATM   99  H36 UNL     1      -5.072  -0.401   0.831  1.00  0.00           H  
HETATM  100  H37 UNL     1      -4.995  -1.449   2.809  1.00  0.00           H  
HETATM  101  H38 UNL     1      -0.735  -0.511   2.500  1.00  0.00           H  
HETATM  102  H39 UNL     1      -2.275  -1.039   0.221  1.00  0.00           H  
HETATM  103  H40 UNL     1       2.642  -3.841  -0.428  1.00  0.00           H  
HETATM  104  H41 UNL     1       4.439  -2.376   1.157  1.00  0.00           H  
HETATM  105  H42 UNL     1       3.664  -3.540  -2.414  1.00  0.00           H  
HETATM  106  H43 UNL     1       5.277  -4.528  -1.350  1.00  0.00           H  
HETATM  107  H44 UNL     1       5.291  -1.498  -2.723  1.00  0.00           H  
HETATM  108  H45 UNL     1       3.684  -0.692  -3.817  1.00  0.00           H  
HETATM  109  H46 UNL     1       9.778   2.795  -0.332  1.00  0.00           H  
HETATM  110  H47 UNL     1      12.444  -0.449   2.153  1.00  0.00           H  
HETATM  111  H48 UNL     1      12.679  -2.649   3.189  1.00  0.00           H  
HETATM  112  H49 UNL     1      10.873  -4.274   3.148  1.00  0.00           H  
HETATM  113  H50 UNL     1       7.663  -4.013   1.718  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    3   52
CONECT    3    4   67
CONECT    4    5   50   50
CONECT    5    6
CONECT    6    7   48   68
CONECT    7    8
CONECT    8    9   44   69
CONECT    9   10   70   71
CONECT   10   11
CONECT   11   12   42   72
CONECT   12   13
CONECT   13   14   16   73
CONECT   14   15   74   75
CONECT   15   76
CONECT   16   17   18   77
CONECT   17   78
CONECT   18   19   42   79
CONECT   19   20
CONECT   20   21   40   80
CONECT   21   22
CONECT   22   23   36   81
CONECT   23   24   82   83
CONECT   24   25
CONECT   25   26   34   84
CONECT   26   27
CONECT   27   28   30   85
CONECT   28   29   86   87
CONECT   29   88
CONECT   30   31   32   89
CONECT   31   90
CONECT   32   33   34   91
CONECT   33   92
CONECT   34   35   93
CONECT   35   94
CONECT   36   37   38   95
CONECT   37   96
CONECT   38   39   40   97
CONECT   39   98
CONECT   40   41   99
CONECT   41  100
CONECT   42   43  101
CONECT   43  102
CONECT   44   45   46  103
CONECT   45  104
CONECT   46   47   48  105
CONECT   47  106
CONECT   48   49  107
CONECT   49  108
CONECT   50   51   62
CONECT   51   52   52   53
CONECT   52  109
CONECT   53   54   54   55
CONECT   55   56   56   61
CONECT   56   57  110
CONECT   57   58   58  111
CONECT   58   59  112
CONECT   59   60   61   61
CONECT   60  113
CONECT   61   62
CONECT   62   63   63
END

HMDB0034572
     RDKit          3D
Chrysophanol 1-tetraglucoside
113119  0  0  0  0  0  0  0  0999 V2000
    7.5849    3.7608   -1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    2.4245   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    1.5257   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.2727   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.6726   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337   -0.5418   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -0.6825    0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -1.6835   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -1.8008    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.6122    1.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -0.3307    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.6789   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.8779   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    2.2701   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    2.3330   -2.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1991    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    2.8885    1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    1.0156    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    0.9384    0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.3655    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    2.3178    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700    2.7333    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    2.5633    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485    1.2602   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7288    0.9968   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    0.4349   -2.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6798   -0.1562   -3.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -1.6301   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1383   -2.2222   -4.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576    0.1848   -3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7735   -0.4890   -4.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8317   -0.1764   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2114   -1.4990   -2.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9079    0.1577   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4716   -0.9705   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    2.0652    2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    2.5909    3.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    0.5828    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413   -0.0279    3.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.1940    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -0.7205    2.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.2655    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.3551    1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -3.0061   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -3.2272    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -2.9412   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -3.5467   -1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.5433   -2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.1173   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -0.0432    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224    0.8442    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    2.1100   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    0.4712    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2381    1.2716    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155   -0.8418    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140   -1.1439    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555   -2.3790    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526   -3.3084    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -3.0033    2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -3.9461    2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826   -1.7632    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -1.3655    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -2.1490    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847    4.2089   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    4.3867   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.6243   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    1.8358   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.4670   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -1.5125   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -2.1765    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -2.5892    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -1.2692   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    2.6378    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    1.5614   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    3.2657   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.8793   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    2.9618    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    2.2751    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    1.3143    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    1.6999    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953    3.8297    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8468    2.9046    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    3.2643   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    1.9811   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2803    0.2823   -4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138   -1.7293   -3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782   -2.1960   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731   -3.1934   -4.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2424    1.2674   -3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2427   -1.2993   -4.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7547    0.4621   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9383   -1.9545   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4456    0.7890   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0217   -1.1193    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4967    2.2948    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    3.5964    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    0.1816    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    0.3647    4.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -0.4009    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -1.4495    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.5107    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -1.0390    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -3.8407   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -2.3759    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -3.5397   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -4.5283   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.4984   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -0.6917   -3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782    2.7946   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445   -0.4488    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787   -2.6490    3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729   -4.2745    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630   -4.0126    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Arpezine	HMDB
Arthriticine	HMDB
Parid	HMDB
Piperazine hexahydrate	HMDB
Piperazine, hexahydrate	HMDB
Vermisol	HMDB

Chemical Formula

C₃₉H₅₀O₂₄

Average Molecular Weight

902.7999

Monoisotopic Molecular Weight

902.269202528

IUPAC Name

1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

CAS Registry Number

120181-08-0

SMILES

CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3

InChI Key

CWGIPJXDFYVNHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Anthracene
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034572)
Cytoplasm (HMDB: HMDB0034572)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034572)

Source

Exogenous

Food

Food (HMDB: HMDB0034572)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0034572)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	288 - 290 °C	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
Water Solubility	19 g/L	ALOGPS
logP	-1	ALOGPS
logP	-4.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	391.2 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.54 m³·mol⁻¹	ChemAxon
Polarizability	86.44 Å³	ChemAxon
Number of Rings	7	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
DeepCCS	[M+H]+	288.643	30932474
DeepCCS	[M-H]-	286.621	30932474
DeepCCS	[M-2H]-	320.37	30932474
DeepCCS	[M+Na]+	294.65	30932474
AllCCS	[M+H]+	269.8	32859911
AllCCS	[M+H-H2O]+	270.3	32859911
AllCCS	[M+NH4]+	269.2	32859911
AllCCS	[M+Na]+	269.1	32859911
AllCCS	[M-H]-	270.8	32859911
AllCCS	[M+Na-2H]-	275.5	32859911
AllCCS	[M+HCOO]-	280.6	32859911

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 - Chrysophanol 1-tetraglucoside 10V, Positive-QTOF	splash10-0bti-0191180161-c06f47d171905f6287b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 20V, Positive-QTOF	splash10-0a4i-0291130100-73e9a66ecac1a968e0e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 40V, Positive-QTOF	splash10-0a4i-0692020020-bcbe1313c4261e30a328	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 10V, Negative-QTOF	splash10-0udi-2591450054-95d08f29ecf421ce8b11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 20V, Negative-QTOF	splash10-0udi-1491130030-8362e1c131a2c645b150	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 40V, Negative-QTOF	splash10-0udi-1291000000-9130a3dc67d3732b9339	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 10V, Positive-QTOF	splash10-0a4i-0090100001-fa6fa75afe9b846b517f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 20V, Positive-QTOF	splash10-0a4i-0290000000-5c91de4e31f3182e15a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 40V, Positive-QTOF	splash10-0a4s-3690000000-744e898d1ba8f365539b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 10V, Negative-QTOF	splash10-0udi-0020000009-b57cb38773a151e88f06	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 20V, Negative-QTOF	splash10-0udi-3060210396-981af62af8a52391813d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysophanol 1-tetraglucoside 40V, Negative-QTOF	splash10-0udi-3090000020-514f7701796a543123fb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013085

KNApSAcK ID

C00054109

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

14213508

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Chrysophanol 1-tetraglucoside (HMDB0034572)

MOL for HMDB0034572 (Chrysophanol 1-tetraglucoside)

3D MOL for HMDB0034572 (Chrysophanol 1-tetraglucoside)

3D SDF for HMDB0034572 (Chrysophanol 1-tetraglucoside)

3D-SDF for HMDB0034572 (Chrysophanol 1-tetraglucoside)

PDB for HMDB0034572 (Chrysophanol 1-tetraglucoside)

3D PDB for HMDB0034572 (Chrysophanol 1-tetraglucoside)

SMILES for HMDB0034572 (Chrysophanol 1-tetraglucoside)

INCHI for HMDB0034572 (Chrysophanol 1-tetraglucoside)

Structure for HMDB0034572 (Chrysophanol 1-tetraglucoside)

3D Structure for HMDB0034572 (Chrysophanol 1-tetraglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra