NP-MRD: Showing NP-Card for helioside A (NP0036103)

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Record Information

Version

2.0

Created at

2021-06-20 19:21:57 UTC

Updated at

2021-06-30 00:07:35 UTC

NP-MRD ID

NP0036103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

helioside A

Provided By

JEOL Database JEOL Logo

Description

(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate 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. helioside A is found in Veronica lavaudiana. helioside A was first documented in 2011 (Taskova, R. M., et al.). Based on a literature review very few articles have been published on (2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121213D          

115120  0  0  0  0            999 V2000
    2.3160   -1.5106   -2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.5133   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -2.4328   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -3.5224   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -4.5384   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -5.8914   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -6.9011   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -6.5506    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -7.4881    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437   -5.2117    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1841   -4.8758    1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -4.2030   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.7301   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.1855   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3538    0.3218    0.8726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6896   -0.6834    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -2.0215    1.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1738   -2.6563   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.0255   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3470   -4.6028   -1.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9918   -5.8730   -1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -4.8386    0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3315   -6.2052    0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -4.2171    2.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8419   -4.9227    2.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -2.7341    2.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1523   -2.1762    3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.6757    0.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1301    1.7781    2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    2.1875    1.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8546    3.1949    2.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    2.6594    4.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6795    1.9217    3.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7878    0.8546    4.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    1.3529    2.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6683    0.2253    2.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.9328    1.9467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4672    0.2622    0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    2.8210    0.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0837    3.9192    0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    5.1442    0.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2653    6.0106    1.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7923    5.6431    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    5.8163    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    5.4691    4.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    4.9511    5.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    4.5911    6.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    4.7845    5.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    4.2752    5.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    5.1299    3.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    2.4372    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    1.5338   -0.8671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0740    2.1525   -2.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4148    1.4258   -3.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.7504   -4.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6417    0.9728   -4.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.4418   -4.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6945   -0.8734   -5.2701 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3838   -2.1217   -5.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.2006   -6.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8400   -0.1985   -7.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    1.5095   -5.6808 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0704    2.5790   -6.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -2.2151    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -3.7267   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -6.1702   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527   -7.9373   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066   -8.3657    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6180   -5.7324    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -3.1691    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.2543   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.2222    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -2.0123    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -4.0775    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -3.9299   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -4.7070   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -6.3951   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -4.8402    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -6.5797    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -4.3580    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -4.3867    3.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -2.6152    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -1.2130    3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    1.7166    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    2.6717    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    2.0117    4.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057    3.4903    4.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    2.5928    4.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    0.2427    4.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    2.0995    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.2026    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.1911    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.1173    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    3.1266    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    5.6891   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    4.9708    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    5.9667    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    7.0576    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    6.2258    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    5.6106    4.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    4.7840    6.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    4.1184    6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    4.9904    3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    1.3529   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    2.1385   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    3.1955   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    2.8079   -4.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.7981   -3.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -0.9087   -4.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -1.0160   -4.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -2.8027   -5.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    0.3374   -6.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.1348   -7.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.5086   -5.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    2.2850   -7.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
 35 36  1  0  0  0  0
  8  9  1  0  0  0  0
 37 38  1  0  0  0  0
 10 11  1  0  0  0  0
 30 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 39 28  1  0  0  0  0
 28 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 52  1  0  0  0  0
 52 51  1  0  0  0  0
 51 39  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 28 29  1  0  0  0  0
 30 37  1  0  0  0  0
 53 54  1  0  0  0  0
  2  1  2  0  0  0  0
 37 35  1  0  0  0  0
 43 44  2  0  0  0  0
  2 13  1  0  0  0  0
 44 45  1  0  0  0  0
  7  8  2  0  0  0  0
 45 46  2  0  0  0  0
 35 33  1  0  0  0  0
 46 48  1  0  0  0  0
  8 10  1  0  0  0  0
 48 50  2  0  0  0  0
 50 43  1  0  0  0  0
 33 32  1  0  0  0  0
 43 42  1  0  0  0  0
 10 12  2  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 32 31  1  0  0  0  0
 48 49  1  0  0  0  0
 12  5  1  0  0  0  0
 46 47  1  0  0  0  0
 31 30  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 33 34  1  0  0  0  0
 17 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 55 62  1  0  0  0  0
 62 60  1  0  0  0  0
 60 58  1  0  0  0  0
 58 57  1  0  0  0  0
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 62 63  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
 39 40  1  0  0  0  0
 52 53  1  0  0  0  0
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 33 88  1  1  0  0  0
 34 89  1  0  0  0  0
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 37 92  1  1  0  0  0
 38 93  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
  7 67  1  0  0  0  0
 12 70  1  0  0  0  0
  6 66  1  0  0  0  0
  4 65  1  0  0  0  0
  9 68  1  0  0  0  0
 11 69  1  0  0  0  0
  3 64  1  0  0  0  0
 17 73  1  1  0  0  0
 22 78  1  6  0  0  0
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 28 84  1  6  0  0  0
 53105  1  0  0  0  0
 53106  1  0  0  0  0
 52104  1  6  0  0  0
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 45100  1  0  0  0  0
 50103  1  0  0  0  0
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 49102  1  0  0  0  0
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 63115  1  0  0  0  0
 57108  1  0  0  0  0
 57109  1  0  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    2.3160   -1.5106   -2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.5133   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -2.4328   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -3.5224   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -4.5384   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -5.8914   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -6.9011   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -6.5506    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -7.4881    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437   -5.2117    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1841   -4.8758    1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -4.2030   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.7301   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.1855   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3538    0.3218    0.8726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6896   -0.6834    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -2.0215    1.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1738   -2.6563   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121213D          

115120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0036103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@]([H])(O[C@@]([H])(OC([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O24/c40-11-23-28(50)29(51)32(54)38(59-23)62-34-33(61-25(47)6-3-15-1-4-17(41)19(43)9-15)24(14-58-36-30(52)26(48)21(45)12-56-36)60-39(55-8-7-16-2-5-18(42)20(44)10-16)35(34)63-37-31(53)27(49)22(46)13-57-37/h1-6,9-10,21-24,26-46,48-54H,7-8,11-14H2/b6-3+/t21-,22+,23-,24-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39-/m1/s1

> <INCHI_KEY>
FMWGOLNWOUPVTD-FXZQGUQXSA-N

> <FORMULA>
C39H52O24

> <MOLECULAR_WEIGHT>
904.821

> <EXACT_MASS>
904.284852554

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
86.89790435677601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-2.5084860136666647

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.642654843347357

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.01004299898112

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216380298367

> <JCHEM_POLAR_SURFACE_AREA>
383.36000000000007

> <JCHEM_REFRACTIVITY>
202.84840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    2.3160   -1.5106   -2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.5133   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -2.4328   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -3.5224   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -4.5384   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -5.8914   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -6.9011   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -6.5506    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -7.4881    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437   -5.2117    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1841   -4.8758    1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -4.2030   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.7301   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.1855   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3538    0.3218    0.8726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6896   -0.6834    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -2.0215    1.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1738   -2.6563   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.0255   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9918   -5.8730   -1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -4.8386    0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3315   -6.2052    0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -4.2171    2.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8419   -4.9227    2.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1301    1.7781    2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8546    3.1949    2.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    2.6594    4.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.9217    3.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7878    0.8546    4.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    1.3529    2.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6683    0.2253    2.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.9328    1.9467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4672    0.2622    0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    2.8210    0.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0837    3.9192    0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    5.1442    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    6.0106    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    5.6431    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    5.8163    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    5.4691    4.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    4.9511    5.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    4.5911    6.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    4.7845    5.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    4.2752    5.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    5.1299    3.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    2.4372    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    1.5338   -0.8671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0740    2.1525   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    1.4258   -3.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.7504   -4.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6417    0.9728   -4.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.4418   -4.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -0.8734   -5.2701 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3838   -2.1217   -5.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.2006   -6.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8400   -0.1985   -7.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    1.5095   -5.6808 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0704    2.5790   -6.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -2.2151    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -3.7267   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -6.1702   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7908   -2.0123    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -4.0775    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7387   -4.8402    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9828   -4.3867    3.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -2.6152    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -1.2130    3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    1.7166    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    2.6717    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5057    3.4903    4.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    2.5928    4.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    0.2427    4.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    2.0995    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.2026    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.1911    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.1173    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    3.1266    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    5.6891   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    4.9708    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    5.9667    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    7.0576    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    6.2258    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    5.6106    4.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    4.7840    6.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    4.1184    6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    4.9904    3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    1.3529   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    2.1385   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    3.1955   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    2.8079   -4.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.7981   -3.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -0.9087   -4.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -1.0160   -4.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -2.8027   -5.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    0.3374   -6.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.1348   -7.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.5086   -5.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    2.2850   -7.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
  5  4  1  0
 20 21  1  0
 35 36  1  0
  8  9  1  0
 37 38  1  0
 10 11  1  0
 30 29  1  0
  2  3  1  0
  3  4  2  0
 39 28  1  0
 28 15  1  0
 15 14  1  0
 14 52  1  0
 52 51  1  0
 51 39  1  0
 14 13  1  0
 15 16  1  0
 28 29  1  0
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 53 54  1  0
  2  1  2  0
 37 35  1  0
 43 44  2  0
  2 13  1  0
 44 45  1  0
  7  8  2  0
 45 46  2  0
 35 33  1  0
 46 48  1  0
  8 10  1  0
 48 50  2  0
 50 43  1  0
 33 32  1  0
 43 42  1  0
 10 12  2  0
 42 41  1  0
 41 40  1  0
 32 31  1  0
 48 49  1  0
 12  5  1  0
 46 47  1  0
 31 30  1  0
  5  6  2  0
  6  7  1  0
 33 34  1  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 55 62  1  0
 62 60  1  0
 60 58  1  0
 58 57  1  0
 57 56  1  0
 56 55  1  0
 58 59  1  0
 60 61  1  0
 62 63  1  0
 19 20  1  0
 17 16  1  0
 39 40  1  0
 52 53  1  0
 55 54  1  0
 30 85  1  6
 33 88  1  1
 34 89  1  0
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 37 92  1  1
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 32 86  1  0
 32 87  1  0
  7 67  1  0
 12 70  1  0
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 20 75  1  0
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 14 71  1  6
 15 72  1  1
 28 84  1  6
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 53106  1  0
 52104  1  6
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 45100  1  0
 50103  1  0
 42 97  1  0
 42 98  1  0
 41 95  1  0
 41 96  1  0
 49102  1  0
 47101  1  0
 55107  1  1
 58110  1  1
 59111  1  0
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 63115  1  0
 57108  1  0
 57109  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       2.316  -1.511  -2.256  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.720  -1.513  -1.107  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.734  -2.433  -0.558  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.082  -3.522  -1.258  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.016  -4.538  -0.762  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.735  -5.891  -1.018  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.600  -6.901  -0.582  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.753  -6.551   0.106  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.639  -7.488   0.560  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.044  -5.212   0.353  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.184  -4.876   1.026  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.192  -4.203  -0.078  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.281  -0.730  -0.090  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.199   0.186  -0.415  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.354   0.322   0.873  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.690  -0.683   0.958  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.207  -2.022   1.133  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.174  -2.656  -0.143  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.244  -4.026  -0.067  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.347  -4.603  -1.485  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.992  -5.873  -1.494  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.745  -4.839   0.784  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.332  -6.205   0.893  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.844  -4.217   2.176  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.842  -4.923   2.929  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.196  -2.734   2.078  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.152  -2.176   3.401  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.356   1.676   0.895  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.130   1.778   2.107  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.482   2.188   1.887  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.855   3.195   2.832  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.351   2.659   4.056  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.680   1.922   3.836  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.788   0.855   4.787  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.776   1.353   2.411  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.668   0.225   2.404  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.386   0.933   1.947  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.467   0.262   0.679  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.676   2.821   0.844  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.084   3.919   0.146  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.809   5.144   0.288  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.265   6.011   1.431  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.792   5.643   2.799  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.151   5.816   3.116  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.643   5.469   4.378  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.771   4.951   5.327  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.192   4.591   6.577  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.423   4.785   5.024  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.429   4.275   5.963  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.074   5.130   3.775  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.912   2.437   0.239  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.810   1.534  -0.867  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.074   2.152  -2.070  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.415   1.426  -3.249  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.557   1.750  -4.348  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.642   0.973  -4.260  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.413  -0.442  -4.302  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.695  -0.873  -5.270  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.384  -2.122  -5.901  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.864   0.201  -6.336  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.840  -0.199  -7.312  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.307   1.510  -5.681  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.070   2.579  -6.616  0.00  0.00           O+0
HETATM   64  H   UNK     0       4.127  -2.215   0.427  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.631  -3.727  -2.228  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.828  -6.170  -1.554  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.353  -7.937  -0.789  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.307  -8.366   0.303  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.618  -5.732   1.214  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.461  -3.169   0.115  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.584  -0.254  -1.207  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.972   0.222   1.775  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.791  -2.012   1.589  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.242  -4.077   0.388  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.918  -3.930  -2.133  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.644  -4.707  -1.940  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.591  -6.395  -0.765  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.739  -4.840   0.317  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.891  -6.580   1.608  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.095  -4.358   2.725  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.983  -4.387   3.737  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.226  -2.615   1.722  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.285  -1.213   3.305  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.027   1.717   0.027  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.581   2.672   0.908  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.592   2.012   4.512  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.506   3.490   4.753  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.527   2.593   4.012  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.448   0.243   4.396  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.190   2.099   1.722  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.520  -0.203   1.535  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.980   0.191   2.645  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.578  -0.117   0.519  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.910   3.127   1.867  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.639   5.689  -0.648  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.889   4.971   0.358  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.831   5.967   1.431  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.539   7.058   1.248  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.838   6.226   2.377  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.697   5.611   4.596  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.143   4.784   6.642  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.137   4.118   6.745  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.131   4.990   3.566  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.844   1.353  -1.187  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.010   2.139  -1.919  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.384   3.196  -2.201  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.270   2.808  -4.292  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.191  -0.798  -3.291  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.365  -0.909  -4.579  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.645  -1.016  -4.745  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.425  -2.803  -5.204  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.070   0.337  -6.896  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.627  -1.135  -7.503  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.389   1.509  -5.505  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.492   2.285  -7.448  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1   13                                                  
CONECT    3    2    4   64                                                  
CONECT    4    5    3   65                                                  
CONECT    5    4   12    6                                                  
CONECT    6    5    7   66                                                  
CONECT    7    8    6   67                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8   68                                                       
CONECT   10   11    8   12                                                  
CONECT   11   10   69                                                       
CONECT   12   10    5   70                                                  
CONECT   13   14    2                                                       
CONECT   14   15   52   13   71                                             
CONECT   15   28   14   16   72                                             
CONECT   16   15   17                                                       
CONECT   17   18   26   16   73                                             
CONECT   18   17   19                                                       
CONECT   19   22   18   20   74                                             
CONECT   20   21   19   75   76                                             
CONECT   21   20   77                                                       
CONECT   22   23   24   19   78                                             
CONECT   23   22   79                                                       
CONECT   24   25   26   22   80                                             
CONECT   25   24   81                                                       
CONECT   26   27   17   24   82                                             
CONECT   27   26   83                                                       
CONECT   28   39   15   29   84                                             
CONECT   29   30   28                                                       
CONECT   30   29   37   31   85                                             
CONECT   31   32   30                                                       
CONECT   32   33   31   86   87                                             
CONECT   33   35   32   34   88                                             
CONECT   34   33   89                                                       
CONECT   35   36   37   33   90                                             
CONECT   36   35   91                                                       
CONECT   37   38   30   35   92                                             
CONECT   38   37   93                                                       
CONECT   39   28   51   40   94                                             
CONECT   40   41   39                                                       
CONECT   41   42   40   95   96                                             
CONECT   42   43   41   97   98                                             
CONECT   43   44   50   42                                                  
CONECT   44   43   45   99                                                  
CONECT   45   44   46  100                                                  
CONECT   46   45   48   47                                                  
CONECT   47   46  101                                                       
CONECT   48   46   50   49                                                  
CONECT   49   48  102                                                       
CONECT   50   48   43  103                                                  
CONECT   51   52   39                                                       
CONECT   52   14   51   53  104                                             
CONECT   53   54   52  105  106                                             
CONECT   54   53   55                                                       
CONECT   55   62   56   54  107                                             
CONECT   56   57   55                                                       
CONECT   57   58   56  108  109                                             
CONECT   58   60   57   59  110                                             
CONECT   59   58  111                                                       
CONECT   60   62   58   61  112                                             
CONECT   61   60  113                                                       
CONECT   62   55   60   63  114                                             
CONECT   63   62  115                                                       
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    9                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   17                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   47                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   53                                                            
CONECT  107   55                                                            
CONECT  108   57                                                            
CONECT  109   57                                                            
CONECT  110   58                                                            
CONECT  111   59                                                            
CONECT  112   60                                                            
CONECT  113   61                                                            
CONECT  114   62                                                            
CONECT  115   63                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  240    0
END

RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₅₂O₂₄

Average Mass

904.8210 Da

Monoisotopic Mass

904.28485 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@]([H])(O[C@@]([H])(OC([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C39H52O24/c40-11-23-28(50)29(51)32(54)38(59-23)62-34-33(61-25(47)6-3-15-1-4-17(41)19(43)9-15)24(14-58-36-30(52)26(48)21(45)12-56-36)60-39(55-8-7-16-2-5-18(42)20(44)10-16)35(34)63-37-31(53)27(49)22(46)13-57-37/h1-6,9-10,21-24,26-46,48-54H,7-8,11-14H2/b6-3+/t21-,22+,23-,24-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39-/m1/s1

InChI Key

FMWGOLNWOUPVTD-FXZQGUQXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Veronica lavaudiana	JEOL database	Taskova, R. M., et al, J. Nat. Prod. 74, 1477 (2011)

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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.51	ALOGPS
logP	-2.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	383.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	202.85 m³·mol⁻¹	ChemAxon
Polarizability	86.9 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53360220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taskova, R. M., et al. (2011). Taskova, R. M., et al, J. Nat. Prod. 74, 1477 (2011). J. Nat. Prod..

Showing NP-Card for helioside A (NP0036103)

MOL for NP0036103 (helioside A)

3D MOL for NP0036103 (helioside A)

3D SDF for NP0036103 (helioside A)

3D-SDF for NP0036103 (helioside A)

PDB for NP0036103 (helioside A)

3D PDB for NP0036103 (helioside A)

SMILES for NP0036103 (helioside A)

INCHI for NP0036103 (helioside A)

Structure for NP0036103 (helioside A)

3D Structure for NP0036103 (helioside A)