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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:07 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032833

Secondary Accession Numbers

HMDB32833

Metabolite Identification

Common Name

Cassiaside B2

Description

Cassiaside B2 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. Cassiaside B2 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 cassiaside B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cassiaside B2.

Structure

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


  Mrv0541 05061306442D          

 64 70  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -0.7145    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
    1.4289    0.8250    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
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    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    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
   10.7171    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    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
   10.7171   -1.2375    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
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    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
   10.0026   -1.6500    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
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    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
   10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    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
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  3  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  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  2  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 51 31  1  0  0  0  0
 52 32  1  0  0  0  0
 53 33  1  0  0  0  0
 54 34  1  0  0  0  0
 55  2  1  0  0  0  0
 55 13  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 11  1  0  0  0  0
 58 15  1  0  0  0  0
 59 16  1  0  0  0  0
 59 38  1  0  0  0  0
 60 17  1  0  0  0  0
 60 36  1  0  0  0  0
 61 18  1  0  0  0  0
 61 37  1  0  0  0  0
 62 19  1  0  0  0  0
 62 38  1  0  0  0  0
 63 20  1  0  0  0  0
 63 39  1  0  0  0  0
 64 35  1  0  0  0  0
 64 39  1  0  0  0  0
M  END

HMDB0032833
     RDKit          3D
Cassiaside B2
116122  0  0  0  0  0  0  0  0999 V2000
    5.8216    3.0694   -3.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    2.5169   -2.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    1.9411   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212    1.3205   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.7238    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.1122    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -0.1283    1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.5625    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.6661    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.5506   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -0.5918   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    0.4998    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    0.1162    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.5850    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.3707    2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -0.5848    3.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.5280    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    1.6369    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.9460   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.0867   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.1892   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -0.0760   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269   -0.2678   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -0.1141   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7630    0.0105   -0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8816    0.0852   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3496    1.4450   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0414    1.7267    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3979    3.2053    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2207    4.0070    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3303    0.9479    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3891    1.7917    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2614   -0.3673    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3164   -1.3943    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1250   -0.6325   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9287   -2.0468   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -1.8542    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -2.4251   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -2.3922   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -3.7739   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -1.7917   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -2.2861   -2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.3429   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    2.6960   -0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -2.0661    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -2.1249    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -2.4565    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963   -3.7051    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -1.3282    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -1.7472    2.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628    0.8788   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    0.3191    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591   -0.2815    1.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    0.3673    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4717   -0.1732    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305   -0.7107    2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -0.0447    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0319    0.5968   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3302    0.8369   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0153    1.0558   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7736    1.0193   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.5300   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754    1.4998   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182    1.9973   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    2.3536   -4.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    3.4468   -4.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    3.8967   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    1.3388   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    0.7136    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    0.1281    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -1.1801   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    0.5235   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.2137    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.2902    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -1.8206    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -2.2451    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.7670    4.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    0.2899    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    1.4583    2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992    1.9242   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    0.0151   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.1341    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -0.8174   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    0.9228   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0016   -0.2336    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4854    1.4609    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1415    3.4897    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6979    3.4049    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6126    3.9280    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5590    0.7433    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8484    2.1449    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2280   -0.5105   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5364   -2.2800    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3536   -0.3595   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306442D          

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M  END
> <DATABASE_ID>
HMDB0032833

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(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)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3

> <INCHI_KEY>
HFJDWELARBQGBQ-UHFFFAOYSA-N

> <FORMULA>
C39H52O25

> <MOLECULAR_WEIGHT>
920.8152

> <EXACT_MASS>
920.279767214

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
88.66694599996408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[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}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-4.834346913333331

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.69258410242475

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.990019518369645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
392.5900000000002

> <JCHEM_REFRACTIVITY>
203.36670000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[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}-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032833
     RDKit          3D
Cassiaside B2
116122  0  0  0  0  0  0  0  0999 V2000
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   -4.9066   -4.2195    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -2.0266   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.8578   -3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8237    2.4942   -3.0391 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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      22.673   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.672   0.000   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      20.005   8.470   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      22.673  -0.770   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   55                                                            
CONECT    3   11   14                                                       
CONECT    4   12   13                                                       
CONECT    5   12   15                                                       
CONECT    6   13   16                                                       
CONECT    7   17   40                                                       
CONECT    8   18   41                                                       
CONECT    9   20   56                                                       
CONECT   10   19   57                                                       
CONECT   11    1    3   58                                                  
CONECT   12    4    5   21                                                  
CONECT   13    4    6   55                                                  
CONECT   14    3   22   42                                                  
CONECT   15    5   22   58                                                  
CONECT   16    6   21   59                                                  
CONECT   17    7   23   60                                                  
CONECT   18    8   26   61                                                  
CONECT   19   10   24   62                                                  
CONECT   20    9   25   63                                                  
CONECT   21   12   16   27                                                  
CONECT   22   14   15   27                                                  
CONECT   23   17   28   43                                                  
CONECT   24   19   29   44                                                  
CONECT   25   20   30   45                                                  
CONECT   26   18   35   46                                                  
CONECT   27   21   22   47                                                  
CONECT   28   23   31   48                                                  
CONECT   29   24   32   49                                                  
CONECT   30   25   33   50                                                  
CONECT   31   28   36   51                                                  
CONECT   32   29   38   52                                                  
CONECT   33   30   39   53                                                  
CONECT   34   35   37   54                                                  
CONECT   35   26   34   64                                                  
CONECT   36   31   56   60                                                  
CONECT   37   34   57   61                                                  
CONECT   38   32   59   62                                                  
CONECT   39   33   63   64                                                  
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   14                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55    2   13                                                       
CONECT   56    9   36                                                       
CONECT   57   10   37                                                       
CONECT   58   11   15                                                       
CONECT   59   16   38                                                       
CONECT   60   17   36                                                       
CONECT   61   18   37                                                       
CONECT   62   19   38                                                       
CONECT   63   20   39                                                       
CONECT   64   35   39                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

COMPND    HMDB0032833
HETATM    1  C1  UNL     1       5.822   3.069  -3.950  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.315   2.517  -2.780  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.144   1.941  -1.813  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.821   1.321  -0.660  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.745   0.724   0.287  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.266   0.112   1.324  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.864  -0.128   1.493  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.418  -0.563   0.098  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.012  -0.666   0.342  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.201  -0.551  -0.894  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.816  -0.592  -0.642  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.413   0.500   0.092  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.120   0.116   1.361  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.094  -0.585   1.389  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.222  -1.371   2.672  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.178  -0.585   3.780  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.120   0.528   1.266  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.631   1.637   1.991  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.096   0.946  -0.228  1.00  0.00           C  
HETATM   20  O8  UNL     1      -2.586   0.087  -1.054  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.720  -0.189  -1.662  1.00  0.00           C  
HETATM   22  O9  UNL     1      -4.280  -0.076  -0.041  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.527  -0.268  -0.015  1.00  0.00           C  
HETATM   24  C15 UNL     1      -6.609  -0.114  -1.100  1.00  0.00           C  
HETATM   25  O10 UNL     1      -7.763   0.011  -0.627  1.00  0.00           O  
HETATM   26  C16 UNL     1      -8.882   0.085  -0.107  1.00  0.00           C  
HETATM   27  O11 UNL     1      -9.350   1.445  -0.166  1.00  0.00           O  
HETATM   28  C17 UNL     1     -10.041   1.727   0.954  1.00  0.00           C  
HETATM   29  C18 UNL     1     -10.398   3.205   0.998  1.00  0.00           C  
HETATM   30  O12 UNL     1      -9.221   4.007   0.833  1.00  0.00           O  
HETATM   31  C19 UNL     1     -11.330   0.948   0.907  1.00  0.00           C  
HETATM   32  O13 UNL     1     -12.389   1.792   0.555  1.00  0.00           O  
HETATM   33  C20 UNL     1     -11.261  -0.367   0.237  1.00  0.00           C  
HETATM   34  O14 UNL     1     -11.316  -1.394   1.221  1.00  0.00           O  
HETATM   35  C21 UNL     1     -10.125  -0.633  -0.709  1.00  0.00           C  
HETATM   36  O15 UNL     1      -9.929  -2.047  -0.641  1.00  0.00           O  
HETATM   37  C22 UNL     1      -5.542  -1.854   0.247  1.00  0.00           C  
HETATM   38  O16 UNL     1      -6.674  -2.425  -0.236  1.00  0.00           O  
HETATM   39  C23 UNL     1      -4.349  -2.392  -0.454  1.00  0.00           C  
HETATM   40  O17 UNL     1      -4.683  -3.774  -0.697  1.00  0.00           O  
HETATM   41  C24 UNL     1      -3.798  -1.792  -1.633  1.00  0.00           C  
HETATM   42  O18 UNL     1      -4.183  -2.286  -2.827  1.00  0.00           O  
HETATM   43  C25 UNL     1      -0.665   1.343  -0.547  1.00  0.00           C  
HETATM   44  O19 UNL     1      -0.446   2.696  -0.398  1.00  0.00           O  
HETATM   45  C26 UNL     1       2.826  -2.066   0.934  1.00  0.00           C  
HETATM   46  O20 UNL     1       2.032  -2.125   1.992  1.00  0.00           O  
HETATM   47  C27 UNL     1       4.277  -2.457   1.328  1.00  0.00           C  
HETATM   48  O21 UNL     1       4.396  -3.705   1.821  1.00  0.00           O  
HETATM   49  C28 UNL     1       4.648  -1.328   2.333  1.00  0.00           C  
HETATM   50  O22 UNL     1       5.820  -1.747   2.973  1.00  0.00           O  
HETATM   51  C29 UNL     1       8.063   0.879  -0.129  1.00  0.00           C  
HETATM   52  C30 UNL     1       9.092   0.319   0.719  1.00  0.00           C  
HETATM   53  O23 UNL     1       8.659  -0.282   1.886  1.00  0.00           O  
HETATM   54  C31 UNL     1      10.397   0.367   0.420  1.00  0.00           C  
HETATM   55  C32 UNL     1      11.472  -0.173   1.191  1.00  0.00           C  
HETATM   56  O24 UNL     1      11.130  -0.711   2.219  1.00  0.00           O  
HETATM   57  C33 UNL     1      12.806  -0.045   0.729  1.00  0.00           C  
HETATM   58  C34 UNL     1      13.032   0.597  -0.444  1.00  0.00           C  
HETATM   59  C35 UNL     1      14.330   0.837  -1.127  1.00  0.00           C  
HETATM   60  O25 UNL     1      12.015   1.056  -1.084  1.00  0.00           O  
HETATM   61  C36 UNL     1      10.774   1.019  -0.799  1.00  0.00           C  
HETATM   62  C37 UNL     1       9.801   1.530  -1.540  1.00  0.00           C  
HETATM   63  C38 UNL     1       8.475   1.500  -1.284  1.00  0.00           C  
HETATM   64  C39 UNL     1       7.518   1.997  -2.075  1.00  0.00           C  
HETATM   65  H1  UNL     1       6.352   2.354  -4.628  1.00  0.00           H  
HETATM   66  H2  UNL     1       4.942   3.447  -4.525  1.00  0.00           H  
HETATM   67  H3  UNL     1       6.566   3.897  -3.755  1.00  0.00           H  
HETATM   68  H4  UNL     1       4.802   1.339  -0.336  1.00  0.00           H  
HETATM   69  H5  UNL     1       4.252   0.714   1.596  1.00  0.00           H  
HETATM   70  H6  UNL     1       2.778   0.128   1.035  1.00  0.00           H  
HETATM   71  H7  UNL     1       2.542  -1.180  -1.733  1.00  0.00           H  
HETATM   72  H8  UNL     1       2.418   0.524  -1.262  1.00  0.00           H  
HETATM   73  H9  UNL     1       1.294   1.214   0.185  1.00  0.00           H  
HETATM   74  H10 UNL     1      -1.147  -1.290   0.534  1.00  0.00           H  
HETATM   75  H11 UNL     1      -2.275  -1.821   2.631  1.00  0.00           H  
HETATM   76  H12 UNL     1      -0.567  -2.245   2.648  1.00  0.00           H  
HETATM   77  H13 UNL     1      -2.011  -0.767   4.331  1.00  0.00           H  
HETATM   78  H14 UNL     1      -3.081   0.290   1.636  1.00  0.00           H  
HETATM   79  H15 UNL     1      -1.763   1.458   2.946  1.00  0.00           H  
HETATM   80  H16 UNL     1      -2.699   1.924  -0.115  1.00  0.00           H  
HETATM   81  H17 UNL     1      -4.715   0.015  -1.736  1.00  0.00           H  
HETATM   82  H18 UNL     1      -6.004   0.134   0.903  1.00  0.00           H  
HETATM   83  H19 UNL     1      -6.473  -0.817  -1.924  1.00  0.00           H  
HETATM   84  H20 UNL     1      -6.338   0.923  -1.591  1.00  0.00           H  
HETATM   85  H21 UNL     1      -9.002  -0.234   0.982  1.00  0.00           H  
HETATM   86  H22 UNL     1      -9.485   1.461   1.910  1.00  0.00           H  
HETATM   87  H23 UNL     1     -11.141   3.490   0.301  1.00  0.00           H  
HETATM   88  H24 UNL     1     -10.698   3.405   2.088  1.00  0.00           H  
HETATM   89  H25 UNL     1      -8.613   3.928   1.620  1.00  0.00           H  
HETATM   90  H26 UNL     1     -11.559   0.743   2.022  1.00  0.00           H  
HETATM   91  H27 UNL     1     -12.848   2.145   1.428  1.00  0.00           H  
HETATM   92  H28 UNL     1     -12.228  -0.511  -0.364  1.00  0.00           H  
HETATM   93  H29 UNL     1     -11.536  -2.280   0.738  1.00  0.00           H  
HETATM   94  H30 UNL     1     -10.354  -0.360  -1.718  1.00  0.00           H  
HETATM   95  H31 UNL     1     -10.167  -2.422  -1.538  1.00  0.00           H  
HETATM   96  H32 UNL     1      -5.466  -1.934   1.330  1.00  0.00           H  
HETATM   97  H33 UNL     1      -7.455  -2.353   0.424  1.00  0.00           H  
HETATM   98  H34 UNL     1      -3.558  -2.542   0.409  1.00  0.00           H  
HETATM   99  H35 UNL     1      -4.907  -4.220   0.174  1.00  0.00           H  
HETATM  100  H36 UNL     1      -2.651  -2.027  -1.604  1.00  0.00           H  
HETATM  101  H37 UNL     1      -3.605  -1.858  -3.533  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.575   1.112  -1.654  1.00  0.00           H  
HETATM  103  H39 UNL     1      -0.669   2.984   0.481  1.00  0.00           H  
HETATM  104  H40 UNL     1       2.563  -2.742   0.053  1.00  0.00           H  
HETATM  105  H41 UNL     1       1.576  -3.021   2.072  1.00  0.00           H  
HETATM  106  H42 UNL     1       4.914  -2.279   0.420  1.00  0.00           H  
HETATM  107  H43 UNL     1       4.992  -4.322   1.324  1.00  0.00           H  
HETATM  108  H44 UNL     1       3.809  -1.311   3.034  1.00  0.00           H  
HETATM  109  H45 UNL     1       5.912  -2.713   2.980  1.00  0.00           H  
HETATM  110  H46 UNL     1       9.239  -0.729   2.588  1.00  0.00           H  
HETATM  111  H47 UNL     1      13.601  -0.456   1.311  1.00  0.00           H  
HETATM  112  H48 UNL     1      14.192   1.039  -2.186  1.00  0.00           H  
HETATM  113  H49 UNL     1      14.946  -0.086  -1.018  1.00  0.00           H  
HETATM  114  H50 UNL     1      14.880   1.686  -0.661  1.00  0.00           H  
HETATM  115  H51 UNL     1      10.083   2.103  -2.493  1.00  0.00           H  
HETATM  116  H52 UNL     1       7.824   2.494  -3.039  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3
CONECT    3    4    4   64
CONECT    4    5   68
CONECT    5    6   51   51
CONECT    6    7
CONECT    7    8   49   69
CONECT    8    9
CONECT    9   10   45   70
CONECT   10   11   71   72
CONECT   11   12
CONECT   12   13   43   73
CONECT   13   14
CONECT   14   15   17   74
CONECT   15   16   75   76
CONECT   16   77
CONECT   17   18   19   78
CONECT   18   79
CONECT   19   20   43   80
CONECT   20   21
CONECT   21   22   41   81
CONECT   22   23
CONECT   23   24   37   82
CONECT   24   25   83   84
CONECT   25   26
CONECT   26   27   35   85
CONECT   27   28
CONECT   28   29   31   86
CONECT   29   30   87   88
CONECT   30   89
CONECT   31   32   33   90
CONECT   32   91
CONECT   33   34   35   92
CONECT   34   93
CONECT   35   36   94
CONECT   36   95
CONECT   37   38   39   96
CONECT   38   97
CONECT   39   40   41   98
CONECT   40   99
CONECT   41   42  100
CONECT   42  101
CONECT   43   44  102
CONECT   44  103
CONECT   45   46   47  104
CONECT   46  105
CONECT   47   48   49  106
CONECT   48  107
CONECT   49   50  108
CONECT   50  109
CONECT   51   52   63
CONECT   52   53   54   54
CONECT   53  110
CONECT   54   55   61
CONECT   55   56   56   57
CONECT   57   58   58  111
CONECT   58   59   60
CONECT   59  112  113  114
CONECT   60   61
CONECT   61   62   62
CONECT   62   63  115
CONECT   63   64   64
CONECT   64  116
END

HMDB0032833
     RDKit          3D
Cassiaside B2
116122  0  0  0  0  0  0  0  0999 V2000
    5.8216    3.0694   -3.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    2.5169   -2.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    1.9411   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212    1.3205   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.7238    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.1122    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -0.1283    1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.5625    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.6661    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.5506   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -0.5918   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    0.4998    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    0.1162    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.5850    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.3707    2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -0.5848    3.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.5280    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    1.6369    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.9460   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.0867   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.1892   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -0.0760   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269   -0.2678   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -0.1141   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7630    0.0105   -0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8816    0.0852   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3496    1.4450   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0414    1.7267    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3979    3.2053    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2207    4.0070    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3303    0.9479    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3891    1.7917    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2614   -0.3673    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3164   -1.3943    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1250   -0.6325   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9287   -2.0468   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -1.8542    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -2.4251   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -2.3922   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -3.7739   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -1.7917   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -2.2861   -2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.3429   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    2.6960   -0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -2.0661    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -2.1249    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -2.4565    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963   -3.7051    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -1.3282    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -1.7472    2.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628    0.8788   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    0.3191    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591   -0.2815    1.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    0.3673    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4717   -0.1732    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305   -0.7107    2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -0.0447    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0319    0.5968   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3302    0.8369   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0153    1.0558   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7736    1.0193   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.5300   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754    1.4998   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182    1.9973   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8089   -1.3112    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2394   -0.7289    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009   -0.4560    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1918    1.0388   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9460   -0.0858   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8801    1.6859   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₅₂O₂₅

Average Molecular Weight

920.8152

Monoisotopic Molecular Weight

920.279767214

IUPAC Name

6-{[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}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(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)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1

InChI Identifier

InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3

InChI Key

HFJDWELARBQGBQ-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
Naphthopyranone glycoside
Phenolic glycoside
Naphthopyranone
Naphthopyran
Chromone
Glycosyl compound
1-naphthol
O-glycosyl compound
Benzopyran
Naphthalene
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032833)
Cytoplasm (HMDB: HMDB0032833)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032833)

Source

Exogenous

Food

Food (HMDB: HMDB0032833)

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: HMDB0032833)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 °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	19.9 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	392.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	203.37 m³·mol⁻¹	ChemAxon
Polarizability	88.67 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]+	279.092	30932474
DeepCCS	[M-H]-	277.267	30932474
DeepCCS	[M-2H]-	310.975	30932474
DeepCCS	[M+Na]+	284.864	30932474
AllCCS	[M+H]+	271.8	32859911
AllCCS	[M+H-H2O]+	272.3	32859911
AllCCS	[M+NH4]+	271.3	32859911
AllCCS	[M+Na]+	271.1	32859911
AllCCS	[M-H]-	277.6	32859911
AllCCS	[M+Na-2H]-	282.6	32859911
AllCCS	[M+HCOO]-	288.2	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 - Cassiaside B2 10V, Positive-QTOF	splash10-0fk9-0190270108-224e87d66ebbedc97260	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 20V, Positive-QTOF	splash10-00di-0190130000-25526f5bf802cd467645	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 40V, Positive-QTOF	splash10-00di-0391010000-b9476c68376802b9afc4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 10V, Negative-QTOF	splash10-0g4i-1581450109-dd7a80ce9141189be1e4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 20V, Negative-QTOF	splash10-00di-2491130012-48d7ed4e93ff5cf5ada8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 40V, Negative-QTOF	splash10-00di-1191000000-c1ea607498b5e04958bb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 10V, Positive-QTOF	splash10-00dj-0290070000-b721e6dd6830c7d40f7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 20V, Positive-QTOF	splash10-00di-0190010000-bcb737220f5a104395f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 40V, Positive-QTOF	splash10-006t-1953220001-7eae1c10df0a8514eec7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 10V, Negative-QTOF	splash10-014i-0020000009-b7d5154116623c7fde9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 20V, Negative-QTOF	splash10-0avi-8682480987-ec092296fe2e0e8618ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cassiaside B2 40V, Negative-QTOF	splash10-00di-2190140000-a390c895f952d43c1b5c	2021-09-22	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

FDB010810

KNApSAcK ID

C00055016

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

85185010

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 Cassiaside B2 (HMDB0032833)

MOL for HMDB0032833 (Cassiaside B2)

3D MOL for HMDB0032833 (Cassiaside B2)

3D SDF for HMDB0032833 (Cassiaside B2)

3D-SDF for HMDB0032833 (Cassiaside B2)

PDB for HMDB0032833 (Cassiaside B2)

3D PDB for HMDB0032833 (Cassiaside B2)

SMILES for HMDB0032833 (Cassiaside B2)

INCHI for HMDB0032833 (Cassiaside B2)

Structure for HMDB0032833 (Cassiaside B2)

3D Structure for HMDB0032833 (Cassiaside B2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra