NP-MRD: Showing NP-Card for octaacetylated shamimin (NP0030422)

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Record Information

Version

2.0

Created at

2021-06-19 21:46:58 UTC

Updated at

2021-06-29 23:58:22 UTC

NP-MRD ID

NP0030422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

octaacetylated shamimin

Provided By

JEOL Database JEOL Logo

Description

octaacetylated shamimin is found in Bombax ceiba. octaacetylated shamimin was first documented in 2000 (Faizi, S., et al.). Based on a literature review very few articles have been published on [(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[2,5-bis(acetyloxy)-4-hydroxyphenyl]-3-hydroxy-4-oxo-4H-chromen-6-yl]oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123473D          

 94 97  0  0  0  0            999 V2000
    2.3734   -0.5890   -6.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.7156   -6.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -2.6739   -6.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -1.5220   -4.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -2.5380   -3.8694 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3779   -3.1798   -2.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9734   -2.2272   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -2.7814   -1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8123   -1.7246    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -2.0185    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -3.2834    1.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -4.0793    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -5.3967    2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.7812    2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.0624    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.2044    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    1.0795    3.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.3534    2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.2083    3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    3.8191    4.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    4.5861    5.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    5.2413    5.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    4.4008    6.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    5.2430    6.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    3.1782    6.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    4.7811    6.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    5.5579    7.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    4.1837    6.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    3.4147    4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    2.8037    4.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    3.5527    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    2.7769    3.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    4.6611    3.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    2.7867    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    4.0566    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    1.8640    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.2508   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.5266    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.4232   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -0.1025   -1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.6894   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    1.0416   -3.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.0683   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.3004   -1.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   -4.0241   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -3.9166   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -4.7015    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -3.2630   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -4.2535   -2.8405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0811   -4.4979   -3.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -5.6230   -3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -5.7055   -4.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -6.4507   -2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -3.6418   -3.7866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5771   -4.6509   -4.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -4.5411   -5.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -5.6512   -6.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -3.6713   -6.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -0.7150   -7.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.5963   -6.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3628   -6.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.0351   -3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -3.3140   -4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -4.0316   -2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -3.6261   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -5.9132    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -6.0168    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -5.2384    3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.3079    3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    3.6905    3.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    5.8466    7.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    5.8810    5.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154    4.5924    6.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    5.9688    7.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    4.3258    6.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    3.3561    2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    1.8329    3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    2.5960    4.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    4.0827    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    1.8138   -3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.1521   -4.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    1.4157   -4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -2.4624   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -4.0533    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -5.5490    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -5.1028    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -5.2075   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -5.7426   -5.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -6.6182   -4.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -4.8457   -4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -2.7802   -4.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -6.6122   -6.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -5.6194   -6.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -5.5260   -7.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 26  2  0  0  0  0
 39 38  2  0  0  0  0
 26 28  1  0  0  0  0
 16 15  2  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 16 38  1  0  0  0  0
 29 30  1  0  0  0  0
 54  6  1  0  0  0  0
 26 27  1  0  0  0  0
  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 54 55  1  0  0  0  0
 22 23  1  0  0  0  0
 49 50  1  0  0  0  0
 23 24  1  0  0  0  0
 44 45  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 38 36  1  0  0  0  0
 40 41  1  0  0  0  0
 36 34  1  0  0  0  0
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 34 18  2  0  0  0  0
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 50 51  1  0  0  0  0
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 10  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 11 12  1  0  0  0  0
 36 37  2  0  0  0  0
 12 13  1  0  0  0  0
  8 44  1  0  0  0  0
  4  2  1  0  0  0  0
 34 35  1  0  0  0  0
  2  3  2  0  0  0  0
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 23 25  2  0  0  0  0
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 31 33  2  0  0  0  0
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 49 54  1  0  0  0  0
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 19 20  2  0  0  0  0
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 10 15  1  0  0  0  0
 56 58  2  0  0  0  0
 20 21  1  0  0  0  0
 51 53  2  0  0  0  0
  9 39  1  0  0  0  0
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M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    2.3734   -0.5890   -6.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.7156   -6.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -2.6739   -6.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -1.5220   -4.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -2.5380   -3.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -3.1798   -2.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9734   -2.2272   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -2.7814   -1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8123   -1.7246    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -2.0185    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -3.2834    1.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -4.0793    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -5.3967    2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.7812    2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.0624    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.2044    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    1.0795    3.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.3534    2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.2083    3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    3.8191    4.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    4.5861    5.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    5.2413    5.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    4.4008    6.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    5.2430    6.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    3.1782    6.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    4.7811    6.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    5.5579    7.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    4.1837    6.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    3.4147    4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    2.8037    4.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    3.5527    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    2.7769    3.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    4.6611    3.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    2.7867    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    4.0566    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    1.8640    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.2508   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3710   -0.4232   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -0.1025   -1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9331    1.0416   -3.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.0683   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.3004   -1.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   -4.0241   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -3.9166   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -4.7015    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -3.2630   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -4.2535   -2.8405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0811   -4.4979   -3.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -5.6230   -3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -5.7055   -4.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123473D          

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M  END
> <DATABASE_ID>
NP0030422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC(=O)C([H])([H])[H])C([H])=C(C(OC(=O)C([H])([H])[H])=C1[H])C1=C(O[H])C(=O)C2=C(OC(=O)C([H])([H])[H])C(=C(OC(=O)C([H])([H])[H])C([H])=C2O1)[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H36O21/c1-13(38)49-12-27-33(53-17(5)42)36(55-19(7)44)37(56-20(8)45)35(58-27)29-26(52-16(4)41)11-25-28(34(29)54-18(6)43)30(47)31(48)32(57-25)21-9-24(51-15(3)40)22(46)10-23(21)50-14(2)39/h9-11,27,33,35-37,46,48H,12H2,1-8H3/t27-,33-,35+,36+,37+/m1/s1

> <INCHI_KEY>
CMPGCOPSODTGDX-UEHGFSGPSA-N

> <FORMULA>
C37H36O21

> <MOLECULAR_WEIGHT>
816.674

> <EXACT_MASS>
816.174908179

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
77.6466118822191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[2,5-bis(acetyloxy)-4-hydroxyphenyl]-3-hydroxy-4-oxo-4H-chromen-6-yl]oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
0.5032200626666661

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.00759596357263

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.206934413226463

> <JCHEM_PKA_STRONGEST_BASIC>
-4.095734327246043

> <JCHEM_POLAR_SURFACE_AREA>
286.39

> <JCHEM_REFRACTIVITY>
185.1734

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[2,5-bis(acetyloxy)-4-hydroxyphenyl]-3-hydroxy-4-oxochromen-6-yl]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    2.3734   -0.5890   -6.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.7156   -6.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -2.6739   -6.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -1.5220   -4.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -2.5380   -3.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -3.1798   -2.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9734   -2.2272   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -2.7814   -1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8123   -1.7246    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -2.0185    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -3.2834    1.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -4.0793    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -5.3967    2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.7812    2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.0624    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.2044    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    1.0795    3.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.3534    2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.2083    3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    3.8191    4.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    4.5861    5.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    5.2413    5.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    4.4008    6.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    5.2430    6.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    3.1782    6.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    4.7811    6.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    5.5579    7.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    4.1837    6.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    3.4147    4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    2.8037    4.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    3.5527    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    2.7769    3.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    4.6611    3.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    2.7867    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    4.0566    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    1.8640    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.2508   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.5266    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.4232   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -0.1025   -1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.6894   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    1.0416   -3.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.0683   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.3004   -1.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   -4.0241   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -3.9166   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -4.7015    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -3.2630   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -4.2535   -2.8405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0811   -4.4979   -3.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -5.6230   -3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -5.7055   -4.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -6.4507   -2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -3.6418   -3.7866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5771   -4.6509   -4.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -4.5411   -5.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -5.6512   -6.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -3.6713   -6.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -0.7150   -7.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.5963   -6.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3628   -6.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.0351   -3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -3.3140   -4.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -4.0316   -2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -3.6261   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -5.9132    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -6.0168    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -5.2384    3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.3079    3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    3.6905    3.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    5.8466    7.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    5.8810    5.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154    4.5924    6.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    5.9688    7.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    4.3258    6.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    3.3561    2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    1.8329    3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    2.5960    4.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    4.0827    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    1.8138   -3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.1521   -4.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    1.4157   -4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -2.4624   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -4.0533    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -5.5490    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -5.1028    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -5.2075   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -5.7426   -5.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -6.6182   -4.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -4.8457   -4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -2.7802   -4.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -6.6122   -6.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -5.6194   -6.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -5.5260   -7.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 26  2  0
 39 38  2  0
 26 28  1  0
 16 15  2  0
 28 29  2  0
 29 19  1  0
 16 38  1  0
 29 30  1  0
 54  6  1  0
 26 27  1  0
  6  7  1  0
 21 22  1  0
  7  8  1  0
  5  4  1  0
 54 55  1  0
 22 23  1  0
 49 50  1  0
 23 24  1  0
 44 45  1  0
 30 31  1  0
 16 17  1  0
 31 32  1  0
 38 36  1  0
 40 41  1  0
 36 34  1  0
 41 42  1  0
 34 18  2  0
 45 46  1  0
 18 17  1  0
 46 47  1  0
 50 51  1  0
 39 40  1  0
 51 52  1  0
 10  9  2  0
 55 56  1  0
 10 11  1  0
 56 57  1  0
 11 12  1  0
 36 37  2  0
 12 13  1  0
  8 44  1  0
  4  2  1  0
 34 35  1  0
  2  3  2  0
 44 49  1  0
 23 25  2  0
 18 19  1  0
 31 33  2  0
 41 43  2  0
 49 54  1  0
 12 14  2  0
 19 20  2  0
  2  1  1  0
 10 15  1  0
 56 58  2  0
 20 21  1  0
 51 53  2  0
  9 39  1  0
 46 48  2  0
  8  9  1  0
  6  5  1  0
  8 65  1  1
 54 91  1  6
 49 87  1  1
 44 83  1  6
  5 62  1  0
  5 63  1  0
  6 64  1  1
 15 69  1  0
 35 79  1  0
 20 70  1  0
 28 75  1  0
 27 74  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
 47 84  1  0
 47 85  1  0
 47 86  1  0
 52 88  1  0
 52 89  1  0
 52 90  1  0
 57 92  1  0
 57 93  1  0
 57 94  1  0
 13 66  1  0
 13 67  1  0
 13 68  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.373  -0.589  -6.806  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.022  -1.716  -6.063  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.564  -2.674  -6.597  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.898  -1.522  -4.721  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.462  -2.538  -3.869  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.378  -3.180  -2.987  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.973  -2.227  -1.997  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.078  -2.781  -1.027  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.812  -1.725   0.035  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.976  -2.018   1.399  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.444  -3.283   1.786  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.483  -4.079   2.402  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.101  -5.397   2.761  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.684  -3.781   2.615  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.755  -1.062   2.395  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.295   0.204   2.044  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.084   1.079   3.078  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.378   2.353   2.790  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.505   3.208   3.987  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.729   3.819   4.298  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.850   4.586   5.460  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.050   5.241   5.768  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.135   4.401   6.001  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.350   5.243   6.256  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.128   3.178   6.017  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.759   4.781   6.307  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.851   5.558   7.425  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.460   4.184   6.024  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.580   3.415   4.863  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.818   2.804   4.620  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.636   3.553   3.783  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.892   2.777   3.521  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.402   4.661   3.322  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.667   2.787   1.552  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.134   4.057   1.265  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.471   1.864   0.407  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.777   2.251  -0.717  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.076   0.527   0.708  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.371  -0.423  -0.288  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.197  -0.103  -1.641  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.232   0.689  -2.135  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.933   1.042  -3.561  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.219   1.068  -1.517  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.225  -3.300  -1.675  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.957  -4.024  -0.655  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.313  -3.917  -0.678  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.928  -4.702   0.439  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.954  -3.263  -1.489  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.109  -4.253  -2.841  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.081  -4.498  -3.631  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.792  -5.623  -3.362  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.984  -5.705  -4.264  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.509  -6.451  -2.507  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.155  -3.642  -3.787  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.577  -4.651  -4.730  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.087  -4.541  -5.997  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.620  -5.651  -6.849  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.324  -3.671  -6.391  0.00  0.00           O+0
HETATM   59  H   UNK     0       2.547  -0.715  -7.879  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.297  -0.596  -6.621  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.812   0.363  -6.496  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.202  -2.035  -3.237  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.986  -3.314  -4.437  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.848  -4.032  -2.477  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.599  -3.626  -0.559  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.422  -5.913   1.853  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.360  -6.017   3.273  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.947  -5.238   3.435  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.917  -1.308   3.441  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.587   3.691   3.643  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.200   5.847   7.155  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.547   5.881   5.391  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.215   4.592   6.411  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.733   5.969   7.414  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.307   4.326   6.687  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.544   3.356   2.860  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.647   1.833   3.027  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.420   2.596   4.460  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.204   4.083   0.287  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.161   1.814  -3.596  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.606   0.152  -4.106  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.843   1.416  -4.039  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.818  -2.462  -2.059  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.075  -4.053   1.305  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.292  -5.549   0.708  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.890  -5.103   0.107  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.493  -5.207  -2.456  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.657  -5.743  -5.307  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.544  -6.618  -4.042  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.637  -4.846  -4.095  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.699  -2.780  -4.292  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.267  -6.612  -6.468  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.713  -5.619  -6.860  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.260  -5.526  -7.874  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   62   63                                             
CONECT    6   54    7    5   64                                             
CONECT    7    6    8                                                       
CONECT    8    7   44    9   65                                             
CONECT    9   10   39    8                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   66   67   68                                             
CONECT   14   12                                                            
CONECT   15   16   10   69                                                  
CONECT   16   15   38   17                                                  
CONECT   17   16   18                                                       
CONECT   18   34   17   19                                                  
CONECT   19   29   18   20                                                  
CONECT   20   19   21   70                                                  
CONECT   21   26   22   20                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   71   72   73                                             
CONECT   25   23                                                            
CONECT   26   21   28   27                                                  
CONECT   27   26   74                                                       
CONECT   28   26   29   75                                                  
CONECT   29   28   19   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   76   77   78                                             
CONECT   33   31                                                            
CONECT   34   36   18   35                                                  
CONECT   35   34   79                                                       
CONECT   36   38   34   37                                                  
CONECT   37   36                                                            
CONECT   38   39   16   36                                                  
CONECT   39   38   40    9                                                  
CONECT   40   41   39                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   80   81   82                                             
CONECT   43   41                                                            
CONECT   44   45    8   49   83                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   84   85   86                                             
CONECT   48   46                                                            
CONECT   49   50   44   54   87                                             
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   88   89   90                                             
CONECT   53   51                                                            
CONECT   54    6   55   49   91                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56   92   93   94                                             
CONECT   58   56                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    8                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   15                                                            
CONECT   70   20                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   35                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   44                                                            
CONECT   84   47                                                            
CONECT   85   47                                                            
CONECT   86   47                                                            
CONECT   87   49                                                            
CONECT   88   52                                                            
CONECT   89   52                                                            
CONECT   90   52                                                            
CONECT   91   54                                                            
CONECT   92   57                                                            
CONECT   93   57                                                            
CONECT   94   57                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
    2.3734   -0.5890   -6.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.7156   -6.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -2.6739   -6.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -1.5220   -4.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -2.5380   -3.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -3.1798   -2.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9734   -2.2272   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -2.7814   -1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8123   -1.7246    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -2.0185    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -3.2834    1.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -4.0793    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -5.3967    2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.7812    2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.0624    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.2044    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    1.0795    3.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0505    5.2413    5.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    4.4008    6.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    5.2430    6.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    3.1782    6.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4602    4.1837    6.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    3.4147    4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    2.8037    4.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    3.5527    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    2.7769    3.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    4.6611    3.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    2.7867    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4709    1.8640    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1968   -0.1025   -1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.6894   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2194    1.0683   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.3004   -1.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9572   -4.0241   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -3.9166   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -4.7015    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -3.2630   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -4.2535   -2.8405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0811   -4.4979   -3.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -5.6230   -3.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -5.7055   -4.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -6.4507   -2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -3.6418   -3.7866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5771   -4.6509   -4.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -4.5411   -5.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -5.6512   -6.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -3.6713   -6.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -0.7150   -7.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.5963   -6.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3628   -6.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.0351   -3.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5989   -3.6261   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -5.9132    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9471   -5.2384    3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 38  2  0
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 13 68  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4R,5S,6S)-3,4,5-Tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[2,5-bis(acetyloxy)-4-hydroxyphenyl]-3-hydroxy-4-oxo-4H-chromen-6-yl]oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₇H₃₆O₂₁

Average Mass

816.6740 Da

Monoisotopic Mass

816.17491 Da

IUPAC Name

[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[2,5-bis(acetyloxy)-4-hydroxyphenyl]-3-hydroxy-4-oxo-4H-chromen-6-yl]oxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[5,7-bis(acetyloxy)-2-[2,5-bis(acetyloxy)-4-hydroxyphenyl]-3-hydroxy-4-oxochromen-6-yl]oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC(=O)C([H])([H])[H])C([H])=C(C(OC(=O)C([H])([H])[H])=C1[H])C1=C(O[H])C(=O)C2=C(OC(=O)C([H])([H])[H])C(=C(OC(=O)C([H])([H])[H])C([H])=C2O1)[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C37H36O21/c1-13(38)49-12-27-33(53-17(5)42)36(55-19(7)44)37(56-20(8)45)35(58-27)29-26(52-16(4)41)11-25-28(34(29)54-18(6)43)30(47)31(48)32(57-25)21-9-24(51-15(3)40)22(46)10-23(21)50-14(2)39/h9-11,27,33,35-37,46,48H,12H2,1-8H3/t27-,33-,35+,36+,37+/m1/s1

InChI Key

CMPGCOPSODTGDX-UEHGFSGPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Bombax ceiba	JEOL database	Faizi, S., et al, Magn. Reson. Chem. 38, 701 (2000)

Chemical Taxonomy

Classification

Not classified

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	2.28	ALOGPS
logP	0.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	286.39 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	185.17 m³·mol⁻¹	ChemAxon
Polarizability	77.65 Å³	ChemAxon
Number of Rings	4	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

10236736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21603981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Faizi, S., et al. (2000). Faizi, S., et al, Magn. Reson. Chem. 38, 701 (2000). Mag. Reson. Chem..

Showing NP-Card for octaacetylated shamimin (NP0030422)

MOL for NP0030422 (octaacetylated shamimin)

3D MOL for NP0030422 (octaacetylated shamimin)

3D SDF for NP0030422 (octaacetylated shamimin)

3D-SDF for NP0030422 (octaacetylated shamimin)

PDB for NP0030422 (octaacetylated shamimin)

3D PDB for NP0030422 (octaacetylated shamimin)

SMILES for NP0030422 (octaacetylated shamimin)

INCHI for NP0030422 (octaacetylated shamimin)

Structure for NP0030422 (octaacetylated shamimin)

3D Structure for NP0030422 (octaacetylated shamimin)