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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:24 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038826

Secondary Accession Numbers

HMDB38826

Metabolite Identification

Common Name

Alatanin 2

Description

Alatanin 2 belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Alatanin 2 has been detected, but not quantified in, root vegetables. This could make alatanin 2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Alatanin 2.

Structure

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

  Mrv0541 02241209142D          

 59 64  0  0  0  0            999 V2000
   -1.0726   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.7126    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -5.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    5.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    5.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    5.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 58  1  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0038826
     RDKit          3D
Alatanin 2
102107  0  0  0  0  0  0  0  0999 V2000
    6.0818   -1.7145    5.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -0.4478    4.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -0.1183    3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -1.0129    2.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -0.7055    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -1.7479    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -2.7540    0.5169 O   0  0  0  0  0  3  0  0  0  0  0  0
    5.5308   -3.7796   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647   -4.7832   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -5.8460   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -6.8589   -0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -5.9508   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -4.9718   -2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -5.0896   -3.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -3.8926   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -2.8989   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.7777   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -0.8997   -1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.0151   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    0.1499   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.6699   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    2.1196   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    3.0086   -0.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    4.2761   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    4.8421    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    5.8659    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    6.4302    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.4514    2.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    6.9660    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    7.7364   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    6.5139   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    7.4543   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    5.1642   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    4.5985   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.1342   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.4120   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.4702   -2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -0.0204   -3.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -1.0217   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.3998   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -1.9651   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -2.0747    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021   -2.6734    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935   -2.7893    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -2.3235    3.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603   -3.1786    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7790   -3.7924    0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -3.0726   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0678   -3.5864   -1.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6236   -3.4596   -3.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176   -2.4765   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.0858   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.6031   -3.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -0.3229   -2.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.8069   -3.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.5702    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    1.5482    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.1900    3.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    2.1138    4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -2.4857    4.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -1.8497    5.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -1.9244    6.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -2.0559    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -4.7107    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   -7.6523   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -6.8213   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -4.4653   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -2.9351   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    1.0631   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    0.2050    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    2.4001    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    2.3515   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    4.2104    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    5.5200    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    7.2128    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    6.9477    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    4.7194    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    7.6770    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    7.1970   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    6.4330   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    7.0164   -2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.2686   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    5.1492   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.7514   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -1.1126   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -1.2665    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -1.6869    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -1.3811    3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010   -2.0699    4.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -3.0750    4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0685   -3.8896    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809   -4.0418   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4894   -2.3823   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3595   -3.8908   -3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542   -2.4090   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -1.7091   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -2.2411   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.9050   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.5504   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.9662    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    2.5800    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    3.0942    4.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  CHG  1   7   1
M  END

  Mrv0541 02241209142D          

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M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0038826

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1

> <INCHI_KEY>
GHSMFVLHRTWFOO-UHFFFAOYSA-O

> <FORMULA>
C39H43O20

> <MOLECULAR_WEIGHT>
831.7467

> <EXACT_MASS>
831.234768816

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
81.67059133706881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.2102999999999968

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.531686702112549

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394969687325031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721392887

> <JCHEM_POLAR_SURFACE_AREA>
306.35

> <JCHEM_REFRACTIVITY>
207.62810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038826
     RDKit          3D
Alatanin 2
102107  0  0  0  0  0  0  0  0999 V2000
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    7.1740   -1.8497    5.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -1.9244    6.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -2.0559    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -4.7107    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   -7.6523   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -6.8213   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -4.4653   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -2.9351   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    1.0631   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    0.2050    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    2.4001    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    2.3515   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    4.2104    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    5.5200    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    7.2128    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    6.9477    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    4.7194    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    7.6770    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    7.1970   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    6.4330   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    7.0164   -2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.2686   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    5.1492   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.7514   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -1.1126   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -1.2665    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -1.6869    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -1.3811    3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010   -2.0699    4.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -3.0750    4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0685   -3.8896    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809   -4.0418   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4894   -2.3823   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3595   -3.8908   -3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542   -2.4090   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -1.7091   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -2.2411   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.9050   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.5504   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.9662    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    2.5800    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    3.0942    4.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  2  0
 35 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
  5 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58  3  1  0
 17  6  1  0
 54 19  1  0
 15  8  1  0
 33 24  1  0
 51 41  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  4 63  1  0
  9 64  1  0
 11 65  1  0
 12 66  1  0
 14 67  1  0
 16 68  1  0
 19 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 39 85  1  0
 40 86  1  0
 42 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 47 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 55 99  1  0
 56100  1  0
 57101  1  0
 59102  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.002  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.002  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.334  -6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.669  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.002  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.999  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.999  -6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.667  -6.930   0.000  0.00  0.00           O+1
HETATM   13  O   UNK     0       3.334  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.999  -1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.999   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.667   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.002   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.334   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.669   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.001   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.336   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.666  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.666   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.334   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.666  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.001  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.666  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.334  -8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.666 -10.780   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.001 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.667   3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.002   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.334   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.669   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.001   3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.001   0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.336  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.334   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.667   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.999   3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.999   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.667   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.667   6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.667   7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.667   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.667  10.010   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.667  11.550   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.999   7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.999   9.240   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.334  10.010   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.334  11.550   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.002  10.010   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.002  11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12   29                                                  
CONECT   12    7   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   14   24   26                                                  
CONECT   26   25   27   42                                                  
CONECT   27   16   26   28                                                  
CONECT   28   27   46                                                       
CONECT   29   11   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   35                                                  
CONECT   34   29   33                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   19   37   39                                                  
CONECT   39   38   40   44                                                  
CONECT   40   21   39   41                                                  
CONECT   41   40                                                            
CONECT   42   26                                                            
CONECT   43   32                                                            
CONECT   44   39                                                            
CONECT   45   46                                                            
CONECT   46   28   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52                                                            
CONECT   54   49   55                                                       
CONECT   55   52   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   51   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0038826
HETATM    1  C1  UNL     1       6.082  -1.715   5.338  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.660  -0.448   4.948  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.175  -0.118   3.674  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.062  -1.013   2.670  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.579  -0.705   1.392  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.544  -1.748   0.362  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.404  -2.754   0.517  1.00  0.00           O1+
HETATM    8  C6  UNL     1       5.531  -3.780  -0.276  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.465  -4.783  -0.028  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.562  -5.846  -0.895  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.510  -6.859  -0.638  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.771  -5.951  -1.995  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.828  -4.972  -2.279  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.030  -5.090  -3.398  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.730  -3.893  -1.399  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.837  -2.899  -1.604  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.711  -1.778  -0.718  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.802  -0.900  -1.021  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.913   0.015  -1.281  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.054   0.150  -0.185  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.186   0.670  -0.382  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.361   2.120  -0.136  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.358   3.009  -0.882  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.072   4.276  -0.374  1.00  0.00           C  
HETATM   25  O8  UNL     1       1.220   4.842   0.189  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.787   5.866   1.041  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.958   6.430   1.818  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.586   5.451   2.604  1.00  0.00           O  
HETATM   29  C20 UNL     1       0.167   6.966   0.240  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.164   7.736  -0.363  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.876   6.514  -0.727  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.922   7.454  -1.758  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.596   5.164  -1.358  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.853   4.598  -1.670  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.936   0.134  -1.534  1.00  0.00           C  
HETATM   36  O13 UNL     1      -2.186  -0.412  -1.270  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.220  -0.470  -2.185  1.00  0.00           C  
HETATM   38  O14 UNL     1      -2.975  -0.020  -3.342  1.00  0.00           O  
HETATM   39  C25 UNL     1      -4.547  -1.022  -1.889  1.00  0.00           C  
HETATM   40  C26 UNL     1      -4.868  -1.400  -0.692  1.00  0.00           C  
HETATM   41  C27 UNL     1      -6.143  -1.965  -0.277  1.00  0.00           C  
HETATM   42  C28 UNL     1      -6.507  -2.075   1.051  1.00  0.00           C  
HETATM   43  C29 UNL     1      -7.702  -2.673   1.440  1.00  0.00           C  
HETATM   44  O15 UNL     1      -8.093  -2.789   2.761  1.00  0.00           O  
HETATM   45  C30 UNL     1      -7.387  -2.323   3.875  1.00  0.00           C  
HETATM   46  C31 UNL     1      -8.560  -3.179   0.495  1.00  0.00           C  
HETATM   47  O16 UNL     1      -9.779  -3.792   0.846  1.00  0.00           O  
HETATM   48  C32 UNL     1      -8.201  -3.073  -0.840  1.00  0.00           C  
HETATM   49  O17 UNL     1      -9.068  -3.586  -1.797  1.00  0.00           O  
HETATM   50  C33 UNL     1      -8.624  -3.460  -3.159  1.00  0.00           C  
HETATM   51  C34 UNL     1      -7.018  -2.476  -1.203  1.00  0.00           C  
HETATM   52  C35 UNL     1      -0.075  -1.086  -2.117  1.00  0.00           C  
HETATM   53  O18 UNL     1      -0.812  -1.603  -3.142  1.00  0.00           O  
HETATM   54  C36 UNL     1       1.170  -0.323  -2.560  1.00  0.00           C  
HETATM   55  O19 UNL     1       0.738   0.807  -3.246  1.00  0.00           O  
HETATM   56  C37 UNL     1       4.214   0.570   1.171  1.00  0.00           C  
HETATM   57  C38 UNL     1       4.310   1.548   2.188  1.00  0.00           C  
HETATM   58  C39 UNL     1       4.789   1.190   3.426  1.00  0.00           C  
HETATM   59  O20 UNL     1       4.898   2.114   4.450  1.00  0.00           O  
HETATM   60  H1  UNL     1       5.526  -2.486   4.775  1.00  0.00           H  
HETATM   61  H2  UNL     1       7.174  -1.850   5.115  1.00  0.00           H  
HETATM   62  H3  UNL     1       5.868  -1.924   6.417  1.00  0.00           H  
HETATM   63  H4  UNL     1       5.350  -2.056   2.813  1.00  0.00           H  
HETATM   64  H5  UNL     1       7.111  -4.711   0.850  1.00  0.00           H  
HETATM   65  H6  UNL     1       7.283  -7.652  -0.087  1.00  0.00           H  
HETATM   66  H7  UNL     1       5.898  -6.821  -2.644  1.00  0.00           H  
HETATM   67  H8  UNL     1       3.321  -4.465  -3.710  1.00  0.00           H  
HETATM   68  H9  UNL     1       3.185  -2.935  -2.470  1.00  0.00           H  
HETATM   69  H10 UNL     1       2.331   1.063  -1.392  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.773   0.205   0.528  1.00  0.00           H  
HETATM   71  H12 UNL     1      -0.171   2.400   0.950  1.00  0.00           H  
HETATM   72  H13 UNL     1      -1.471   2.352  -0.227  1.00  0.00           H  
HETATM   73  H14 UNL     1      -0.650   4.210   0.508  1.00  0.00           H  
HETATM   74  H15 UNL     1       0.039   5.520   1.773  1.00  0.00           H  
HETATM   75  H16 UNL     1       1.544   7.213   2.513  1.00  0.00           H  
HETATM   76  H17 UNL     1       2.698   6.948   1.172  1.00  0.00           H  
HETATM   77  H18 UNL     1       1.939   4.719   2.759  1.00  0.00           H  
HETATM   78  H19 UNL     1      -0.326   7.677   0.971  1.00  0.00           H  
HETATM   79  H20 UNL     1       1.910   7.197  -0.707  1.00  0.00           H  
HETATM   80  H21 UNL     1      -1.859   6.433  -0.194  1.00  0.00           H  
HETATM   81  H22 UNL     1      -1.059   7.016  -2.615  1.00  0.00           H  
HETATM   82  H23 UNL     1      -0.085   5.269  -2.324  1.00  0.00           H  
HETATM   83  H24 UNL     1      -2.288   5.149  -2.387  1.00  0.00           H  
HETATM   84  H25 UNL     1      -0.969   0.751  -2.435  1.00  0.00           H  
HETATM   85  H26 UNL     1      -5.263  -1.113  -2.689  1.00  0.00           H  
HETATM   86  H27 UNL     1      -4.080  -1.266   0.077  1.00  0.00           H  
HETATM   87  H28 UNL     1      -5.868  -1.687   1.827  1.00  0.00           H  
HETATM   88  H29 UNL     1      -6.870  -1.381   3.588  1.00  0.00           H  
HETATM   89  H30 UNL     1      -8.101  -2.070   4.700  1.00  0.00           H  
HETATM   90  H31 UNL     1      -6.636  -3.075   4.177  1.00  0.00           H  
HETATM   91  H32 UNL     1     -10.069  -3.890   1.804  1.00  0.00           H  
HETATM   92  H33 UNL     1      -7.681  -4.042  -3.222  1.00  0.00           H  
HETATM   93  H34 UNL     1      -8.489  -2.382  -3.325  1.00  0.00           H  
HETATM   94  H35 UNL     1      -9.360  -3.891  -3.858  1.00  0.00           H  
HETATM   95  H36 UNL     1      -6.754  -2.409  -2.266  1.00  0.00           H  
HETATM   96  H37 UNL     1       0.092  -1.709  -1.249  1.00  0.00           H  
HETATM   97  H38 UNL     1      -0.285  -2.241  -3.673  1.00  0.00           H  
HETATM   98  H39 UNL     1       1.802  -0.905  -3.242  1.00  0.00           H  
HETATM   99  H40 UNL     1       1.356   1.550  -3.001  1.00  0.00           H  
HETATM  100  H41 UNL     1       3.872   0.966   0.239  1.00  0.00           H  
HETATM  101  H42 UNL     1       4.007   2.580   2.001  1.00  0.00           H  
HETATM  102  H43 UNL     1       4.616   3.094   4.283  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4    4   58
CONECT    4    5   63
CONECT    5    6   56   56
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   64
CONECT   10   11   12   12
CONECT   11   65
CONECT   12   13   66
CONECT   13   14   15   15
CONECT   14   67
CONECT   15   16
CONECT   16   17   17   68
CONECT   17   18
CONECT   18   19
CONECT   19   20   54   69
CONECT   20   21
CONECT   21   22   35   70
CONECT   22   23   71   72
CONECT   23   24
CONECT   24   25   33   73
CONECT   25   26
CONECT   26   27   29   74
CONECT   27   28   75   76
CONECT   28   77
CONECT   29   30   31   78
CONECT   30   79
CONECT   31   32   33   80
CONECT   32   81
CONECT   33   34   82
CONECT   34   83
CONECT   35   36   52   84
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   85
CONECT   40   41   86
CONECT   41   42   42   51
CONECT   42   43   87
CONECT   43   44   46   46
CONECT   44   45
CONECT   45   88   89   90
CONECT   46   47   48
CONECT   47   91
CONECT   48   49   51   51
CONECT   49   50
CONECT   50   92   93   94
CONECT   51   95
CONECT   52   53   54   96
CONECT   53   97
CONECT   54   55   98
CONECT   55   99
CONECT   56   57  100
CONECT   57   58   58  101
CONECT   58   59
CONECT   59  102
END

HMDB0038826
     RDKit          3D
Alatanin 2
102107  0  0  0  0  0  0  0  0999 V2000
    6.0818   -1.7145    5.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -0.4478    4.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -0.1183    3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -1.0129    2.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -0.7055    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -1.7479    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -2.7540    0.5169 O   0  0  0  0  0  3  0  0  0  0  0  0
    5.5308   -3.7796   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647   -4.7832   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -5.8460   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -6.8589   -0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -5.9508   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -4.9718   -2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -5.0896   -3.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -3.8926   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -2.8989   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.7777   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -0.8997   -1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.0151   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    0.1499   -0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.6699   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    2.1196   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    3.0086   -0.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    4.2761   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    4.8421    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    5.8659    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    6.4302    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.4514    2.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    6.9660    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    7.7364   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    6.5139   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    7.4543   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    5.1642   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    4.5985   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.1342   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.4120   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.4702   -2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -0.0204   -3.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -1.0217   -1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.3998   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -1.9651   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -2.0747    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021   -2.6734    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935   -2.7893    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -2.3235    3.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5603   -3.1786    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7790   -3.7924    0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -3.0726   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0678   -3.5864   -1.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6236   -3.4596   -3.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176   -2.4765   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.0858   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.6031   -3.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -0.3229   -2.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.8069   -3.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.5702    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    1.5482    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.1900    3.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    2.1138    4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -2.4857    4.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -1.8497    5.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -1.9244    6.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -2.0559    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -4.7107    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   -7.6523   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -6.8213   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -4.4653   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -2.9351   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    1.0631   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    0.2050    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    2.4001    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    2.3515   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    4.2104    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    5.5200    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    7.2128    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    6.9477    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    4.7194    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    7.6770    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    7.1970   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    6.4330   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    7.0164   -2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    5.2686   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    5.1492   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.7514   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -1.1126   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -1.2665    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -1.6869    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -1.3811    3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010   -2.0699    4.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -3.0750    4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0685   -3.8896    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809   -4.0418   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4894   -2.3823   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3595   -3.8908   -3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542   -2.4090   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -1.7091   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -2.2411   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.9050   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.5504   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.9662    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    2.5800    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    3.0942    4.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  2  0
 35 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
  5 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58  3  1  0
 17  6  1  0
 54 19  1  0
 15  8  1  0
 33 24  1  0
 51 41  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  4 63  1  0
  9 64  1  0
 11 65  1  0
 12 66  1  0
 14 67  1  0
 16 68  1  0
 19 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 39 85  1  0
 40 86  1  0
 42 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 47 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 55 99  1  0
 56100  1  0
 57101  1  0
 59102  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Peonidin 3-(4-sinapoylgentiobioside)	HMDB

Chemical Formula

C₃₉H₄₃O₂₀

Average Molecular Weight

831.7467

Monoisotopic Molecular Weight

831.234768816

IUPAC Name

3-[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

131189-51-0

SMILES

COC1=CC(\C=C\C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1

InChI Key

GHSMFVLHRTWFOO-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038826)
Cytoplasm (HMDB: HMDB0038826)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038826)

Source

Exogenous

Exogenous (HMDB: HMDB0038826)

Food

Food (HMDB: HMDB0038826)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0038826)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038826)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.32	ALOGPS
logP	1.21	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	306.35 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	207.63 m³·mol⁻¹	ChemAxon
Polarizability	81.67 Å³	ChemAxon
Number of Rings	6	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]+	264.47	30932474
DeepCCS	[M-H]-	262.645	30932474
DeepCCS	[M-2H]-	296.584	30932474
DeepCCS	[M+Na]+	270.467	30932474
AllCCS	[M+H]+	270.7	32859911
AllCCS	[M+H-H2O]+	270.6	32859911
AllCCS	[M+NH4]+	270.8	32859911
AllCCS	[M+Na]+	270.8	32859911
AllCCS	[M-H]-	265.9	32859911
AllCCS	[M+Na-2H]-	270.4	32859911
AllCCS	[M+HCOO]-	275.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alatanin 2	COC1=CC(\C=C\C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC(OC)=C1O	8574.6	Standard polar	33892256
Alatanin 2	COC1=CC(\C=C\C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC(OC)=C1O	6425.9	Standard non polar	33892256
Alatanin 2	COC1=CC(\C=C\C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC(OC)=C1O	7381.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 10V, Positive-QTOF	splash10-001i-0200000090-f3a1013259e189353698	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 20V, Positive-QTOF	splash10-0079-1300000090-16d0cab44c06825046e5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 40V, Positive-QTOF	splash10-01vp-7921000020-e94f47454a3f62ea0f7a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 10V, Negative-QTOF	splash10-001i-2400000090-55bbab3911a383b1ad0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 20V, Negative-QTOF	splash10-03gi-3900000030-69050cd4226473131a7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 40V, Negative-QTOF	splash10-006x-9400000000-52c8c691d0c67c9c5d92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 10V, Positive-QTOF	splash10-0udi-0014008490-0fd30cbaa32cdd14a2be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 20V, Positive-QTOF	splash10-0zfr-0234009460-a69fecdc66fca081c9d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alatanin 2 40V, Positive-QTOF	splash10-0zfr-1977005320-ca676fa07b1cb9939324	2021-09-24	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

FDB018255

KNApSAcK ID

C00006864

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

14757905

PDB ID

Not Available

ChEBI ID

143043

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 Alatanin 2 (HMDB0038826)

MOL for HMDB0038826 (Alatanin 2)

3D MOL for HMDB0038826 (Alatanin 2)

3D SDF for HMDB0038826 (Alatanin 2)

3D-SDF for HMDB0038826 (Alatanin 2)

PDB for HMDB0038826 (Alatanin 2)

3D PDB for HMDB0038826 (Alatanin 2)

SMILES for HMDB0038826 (Alatanin 2)

INCHI for HMDB0038826 (Alatanin 2)

Structure for HMDB0038826 (Alatanin 2)

3D Structure for HMDB0038826 (Alatanin 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra