NP-MRD: Showing NP-Card for larrealignan B (NP0040936)

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Record Information

Version

2.0

Created at

2021-06-20 22:58:21 UTC

Updated at

2021-06-30 00:15:10 UTC

NP-MRD ID

NP0040936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

larrealignan B

Provided By

JEOL Database JEOL Logo

Description

(2R,3S)-2,3-Dimethyl-1-[3,4-bis(beta-D-glucopyranosyloxy)phenyl]-4-[3-methoxy-4-(beta-D-glucopyranosyloxy)phenyl]butane belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. larrealignan B is found in Larrea tridentata (Zygophyllaceae). larrealignan B was first documented in 2011 (Yokosuka, A., et al.). Based on a literature review very few articles have been published on (2R,3S)-2,3-Dimethyl-1-[3,4-bis(beta-D-glucopyranosyloxy)phenyl]-4-[3-methoxy-4-(beta-D-glucopyranosyloxy)phenyl]butane.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100583D          

110114  0  0  0  0            999 V2000
   -0.8262    4.0411   -4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    4.2541   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    3.7173   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    2.9291   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.3701   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    1.4577   -2.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6149    0.4556   -3.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8288   -0.3908   -3.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.4143   -3.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8868   -1.2212   -4.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.3462   -1.9691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2827   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.5416    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.4299    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.0625    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.8780    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -2.0938    2.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0478   -2.5378    3.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -3.7498    3.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8904   -4.1597    4.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9669   -4.3733    3.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -3.5362    4.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9556   -4.7396    5.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -3.0031    4.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8286   -2.6551    4.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -1.7775    3.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951   -1.4089    2.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -1.7786   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -2.4113   -0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -1.5481   -0.9207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9289   -0.4609   -1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    0.4466   -1.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5889    1.6393   -2.7279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4041    2.2019   -2.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.2639   -2.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4240    0.5715   -2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -1.4922   -1.6136 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6425   -2.2531   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -2.3921   -1.4320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7003   -3.4556   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.9174   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    2.7013   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    3.4998    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    3.9715   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    4.7229   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    3.8651    0.4409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2931    3.6549    1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.8023    2.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2533    2.5562    3.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0836    2.0459    3.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    3.4549    2.3890 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0797    2.6094    2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    3.7488    0.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6783    4.4538    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    4.5648    0.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7200    4.7389   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    4.4775   -4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    2.9758   -4.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    4.5477   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    2.7159   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433    2.1055   -2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    0.8953   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    1.0479   -4.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    0.2538   -4.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   -1.0471   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069   -1.0114   -4.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    0.2785   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -1.6707   -4.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -0.5754   -5.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -2.0313   -4.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.0879   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -2.3880   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.0425    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.1407    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -2.8760    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -4.5332    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -5.0860    5.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -3.3724    5.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -3.5696    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.8098    5.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -5.4365    4.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -3.7887    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -3.3511    5.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.9222    3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.3259    3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.1541    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.8117   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    2.4208   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.3332   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    1.4411   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -0.5945   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    1.1978   -3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.1835   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -1.6097   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -2.8691   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -3.8040   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -2.5038   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    2.3234    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    3.7414    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    2.8918   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    1.8391    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    3.4883    4.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    1.8338    4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    2.6387    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    4.3928    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    3.0164    2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.8120    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    4.8681   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    5.5723    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    4.0062   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  0  0  0  0
  2  1  1  0  0  0  0
 28 41  2  0  0  0  0
 30 39  1  0  0  0  0
 41 12  1  0  0  0  0
 39 37  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 37 35  1  0  0  0  0
 12 11  1  0  0  0  0
 35 32  1  0  0  0  0
 11  9  1  0  0  0  0
 28 29  1  0  0  0  0
 32 31  1  0  0  0  0
  9  7  1  0  0  0  0
 31 30  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 35 36  1  0  0  0  0
  5  4  1  0  0  0  0
 37 38  1  0  0  0  0
  4  3  2  0  0  0  0
 39 40  1  0  0  0  0
  3 44  1  0  0  0  0
 17 26  1  0  0  0  0
 44 43  2  0  0  0  0
 26 24  1  0  0  0  0
 43 42  1  0  0  0  0
 42  5  2  0  0  0  0
 24 22  1  0  0  0  0
  7  8  1  0  0  0  0
 22 19  1  0  0  0  0
  9 10  1  0  0  0  0
  3  2  1  0  0  0  0
 19 18  1  0  0  0  0
 44 45  1  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
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
 14 15  2  0  0  0  0
 46 55  1  0  0  0  0
 55 53  1  0  0  0  0
 53 51  1  0  0  0  0
 51 48  1  0  0  0  0
 48 47  1  0  0  0  0
 47 46  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 49 50  1  0  0  0  0
 32 33  1  0  0  0  0
 30 29  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
 48 49  1  0  0  0  0
 46 45  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
 34 90  1  0  0  0  0
 30 86  1  1  0  0  0
 35 91  1  6  0  0  0
 36 92  1  0  0  0  0
 37 93  1  1  0  0  0
 38 94  1  0  0  0  0
 39 95  1  6  0  0  0
 40 96  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 32 87  1  1  0  0  0
 21 79  1  0  0  0  0
 17 75  1  6  0  0  0
 22 80  1  1  0  0  0
 23 81  1  0  0  0  0
 24 82  1  6  0  0  0
 25 83  1  0  0  0  0
 26 84  1  1  0  0  0
 27 85  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 19 76  1  6  0  0  0
 14 74  1  0  0  0  0
 41 97  1  0  0  0  0
 13 73  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
  9 67  1  1  0  0  0
  7 63  1  6  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  4 60  1  0  0  0  0
 43 99  1  0  0  0  0
 42 98  1  0  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
 10 68  1  0  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 50104  1  0  0  0  0
 46100  1  6  0  0  0
 51105  1  1  0  0  0
 52106  1  0  0  0  0
 53107  1  6  0  0  0
 54108  1  0  0  0  0
 55109  1  1  0  0  0
 56110  1  0  0  0  0
 49102  1  0  0  0  0
 49103  1  0  0  0  0
 48101  1  6  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
   -0.8262    4.0411   -4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    4.2541   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    3.7173   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    2.9291   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.3701   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    1.4577   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.4556   -3.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8288   -0.3908   -3.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.4143   -3.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8868   -1.2212   -4.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.3462   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2827   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.5416    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.4299    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.0625    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.8780    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -2.0938    2.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0478   -2.5378    3.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -3.7498    3.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8904   -4.1597    4.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -4.3733    3.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -3.5362    4.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9556   -4.7396    5.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -3.0031    4.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8286   -2.6551    4.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -1.7775    3.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951   -1.4089    2.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -1.7786   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100583D          

110114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0040936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C([H])=C(C([H])=C2OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O19/c1-15(8-17-4-6-19(21(10-17)50-3)51-35-32(47)29(44)26(41)23(12-38)54-35)16(2)9-18-5-7-20(52-36-33(48)30(45)27(42)24(13-39)55-36)22(11-18)53-37-34(49)31(46)28(43)25(14-40)56-37/h4-7,10-11,15-16,23-49H,8-9,12-14H2,1-3H3/t15-,16+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+/m0/s1

> <INCHI_KEY>
HTOZJDABBQTJET-UDMQUJQLSA-N

> <FORMULA>
C37H54O19

> <MOLECULAR_WEIGHT>
802.82

> <EXACT_MASS>
802.325929519

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6601707959833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(2R,3S)-4-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dimethylbutyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-1.89978748

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.190839900633899

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.745355024583983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658795727

> <JCHEM_POLAR_SURFACE_AREA>
307.37

> <JCHEM_REFRACTIVITY>
187.5345

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(2R,3S)-4-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dimethylbutyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
   -0.8262    4.0411   -4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    4.2541   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    3.7173   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    2.9291   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.3701   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    1.4577   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.4556   -3.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8288   -0.3908   -3.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.4143   -3.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8868   -1.2212   -4.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.3462   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2827   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.5416    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.4299    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.0625    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.8780    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -2.0938    2.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0478   -2.5378    3.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -3.7498    3.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8904   -4.1597    4.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -4.3733    3.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -3.5362    4.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9556   -4.7396    5.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -3.0031    4.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8286   -2.6551    4.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4951   -1.4089    2.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -1.7786   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -2.4113   -0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9289   -0.4609   -1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    0.4466   -1.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5889    1.6393   -2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.2019   -2.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.2639   -2.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4240    0.5715   -2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -1.4922   -1.6136 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6425   -2.2531   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -2.3921   -1.4320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7003   -3.4556   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.9174   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    2.7013   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    3.4998    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    3.9715   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    4.7229   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    3.8651    0.4409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2931    3.6549    1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.8023    2.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2533    2.5562    3.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    2.0459    3.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    3.4549    2.3890 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0797    2.6094    2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    3.7488    0.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6783    4.4538    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    4.5648    0.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7200    4.7389   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    4.4775   -4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    2.9758   -4.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    4.5477   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    2.7159   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433    2.1055   -2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    0.8953   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    1.0479   -4.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    0.2538   -4.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   -1.0471   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069   -1.0114   -4.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    0.2785   -2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -1.6707   -4.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -0.5754   -5.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -2.0313   -4.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.0879   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -2.3880   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.0425    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.1407    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -2.8760    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -4.5332    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -5.0860    5.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -3.3724    5.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -3.5696    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0982   -5.4365    4.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -3.7887    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -3.3511    5.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.9222    3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.3259    3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.1541    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.8117   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    2.4208   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.3332   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    1.4411   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -0.5945   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    1.1978   -3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.1835   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -1.6097   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -2.8691   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -3.8040   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -2.5038   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    2.3234    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    3.7414    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    2.8918   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    1.8391    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    3.4883    4.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    1.8338    4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    2.6387    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    4.3928    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    3.0164    2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.8120    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    4.8681   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    5.5723    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    4.0062   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  0
  2  1  1  0
 28 41  2  0
 30 39  1  0
 41 12  1  0
 39 37  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 37 35  1  0
 12 11  1  0
 35 32  1  0
 11  9  1  0
 28 29  1  0
 32 31  1  0
  9  7  1  0
 31 30  1  0
  7  6  1  0
  6  5  1  0
 35 36  1  0
  5  4  1  0
 37 38  1  0
  4  3  2  0
 39 40  1  0
  3 44  1  0
 17 26  1  0
 44 43  2  0
 26 24  1  0
 43 42  1  0
 42  5  2  0
 24 22  1  0
  7  8  1  0
 22 19  1  0
  9 10  1  0
  3  2  1  0
 19 18  1  0
 44 45  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 20 21  1  0
 33 34  1  0
 14 15  2  0
 46 55  1  0
 55 53  1  0
 53 51  1  0
 51 48  1  0
 48 47  1  0
 47 46  1  0
 51 52  1  0
 53 54  1  0
 55 56  1  0
 49 50  1  0
 32 33  1  0
 30 29  1  0
 19 20  1  0
 17 16  1  0
 48 49  1  0
 46 45  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
 34 90  1  0
 30 86  1  1
 35 91  1  6
 36 92  1  0
 37 93  1  1
 38 94  1  0
 39 95  1  6
 40 96  1  0
 33 88  1  0
 33 89  1  0
 32 87  1  1
 21 79  1  0
 17 75  1  6
 22 80  1  1
 23 81  1  0
 24 82  1  6
 25 83  1  0
 26 84  1  1
 27 85  1  0
 20 77  1  0
 20 78  1  0
 19 76  1  6
 14 74  1  0
 41 97  1  0
 13 73  1  0
 11 71  1  0
 11 72  1  0
  9 67  1  1
  7 63  1  6
  6 61  1  0
  6 62  1  0
  4 60  1  0
 43 99  1  0
 42 98  1  0
  8 64  1  0
  8 65  1  0
  8 66  1  0
 10 68  1  0
 10 69  1  0
 10 70  1  0
 50104  1  0
 46100  1  6
 51105  1  1
 52106  1  0
 53107  1  6
 54108  1  0
 55109  1  1
 56110  1  0
 49102  1  0
 49103  1  0
 48101  1  6
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.826   4.041  -4.144  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.903   4.254  -2.742  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.974   3.717  -2.079  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.973   2.929  -2.660  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.999   2.370  -1.878  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.057   1.458  -2.462  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.615   0.456  -3.564  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.829  -0.391  -3.977  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.373  -0.414  -3.187  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.887  -1.221  -4.403  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.589  -1.346  -1.969  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.431  -1.283  -0.995  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.545  -0.542   0.187  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.464  -0.430   1.061  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.256  -1.063   0.770  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.749  -0.878   1.678  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.117  -2.094   2.355  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.048  -2.538   3.202  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.362  -3.750   3.901  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.890  -4.160   4.682  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.967  -4.373   3.767  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.560  -3.536   4.833  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.956  -4.740   5.500  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.752  -3.003   4.033  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.829  -2.655   4.919  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.368  -1.778   3.204  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.495  -1.409   2.389  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.115  -1.779  -0.422  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.029  -2.411  -0.830  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.175  -1.548  -0.921  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.929  -0.461  -1.829  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.041   0.447  -1.884  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.589   1.639  -2.728  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.404   2.202  -2.154  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.264  -0.264  -2.474  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.424   0.572  -2.501  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.586  -1.492  -1.614  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.643  -2.253  -2.224  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.361  -2.392  -1.432  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.700  -3.456  -0.526  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.213  -1.917  -1.278  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.067   2.701  -0.516  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.088   3.500   0.072  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.033   3.971  -0.704  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.057   4.723  -0.098  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.037   3.865   0.441  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.293   3.655   1.840  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.693   2.802   2.453  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.253   2.556   3.899  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.084   2.046   3.911  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.076   3.455   2.389  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.080   2.609   2.953  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.426   3.749   0.931  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.678   4.454   0.880  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.328   4.565   0.247  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.720   4.739  -1.127  0.00  0.00           O+0
HETATM   57  H   UNK     0      -1.688   4.478  -4.658  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.724   2.976  -4.375  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.072   4.548  -4.510  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.954   2.716  -3.723  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.843   2.106  -2.872  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.528   0.895  -1.646  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.338   1.048  -4.447  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.672   0.254  -4.249  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.161  -1.047  -3.166  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.607  -1.011  -4.850  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.554   0.279  -2.960  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.909  -1.671  -4.208  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.777  -0.575  -5.281  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.577  -2.031  -4.659  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.505  -1.088  -1.428  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.727  -2.388  -2.286  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.477  -0.043   0.438  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.568   0.141   1.981  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.363  -2.876   1.626  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.573  -4.533   3.161  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.733  -5.086   5.242  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.202  -3.372   5.376  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.001  -3.570   3.210  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.308  -2.810   5.615  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.098  -5.436   4.834  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.154  -3.789   3.381  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.850  -3.351   5.606  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.167  -0.922   3.861  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.238  -1.326   3.021  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.430  -1.154   0.065  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.248   0.812  -0.869  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.353   2.421  -2.766  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.341   1.333  -3.749  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.794   1.441  -2.039  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.069  -0.595  -3.502  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.335   1.198  -3.241  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.975  -1.184  -0.634  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.364  -1.610  -2.373  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.099  -2.869  -2.385  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.553  -3.804  -0.856  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.098  -2.504  -2.185  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.877   2.323   0.105  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.138   3.741   1.129  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.029   2.892  -0.070  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.688   1.839   1.929  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.247   3.488   4.473  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.902   1.834   4.402  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.583   2.639   3.317  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.084   4.393   2.958  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.931   3.016   2.692  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.600   2.812   0.389  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.697   4.868  -0.008  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.296   5.572   0.679  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.315   4.006  -1.645  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    4   44    2                                                  
CONECT    4    5    3   60                                                  
CONECT    5    6    4   42                                                  
CONECT    6    7    5   61   62                                             
CONECT    7    9    6    8   63                                             
CONECT    8    7   64   65   66                                             
CONECT    9   11    7   10   67                                             
CONECT   10    9   68   69   70                                             
CONECT   11   12    9   71   72                                             
CONECT   12   41   13   11                                                  
CONECT   13   12   14   73                                                  
CONECT   14   13   15   74                                                  
CONECT   15   28   16   14                                                  
CONECT   16   15   17                                                       
CONECT   17   26   18   16   75                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   76                                             
CONECT   20   21   19   77   78                                             
CONECT   21   20   79                                                       
CONECT   22   24   19   23   80                                             
CONECT   23   22   81                                                       
CONECT   24   26   22   25   82                                             
CONECT   25   24   83                                                       
CONECT   26   17   24   27   84                                             
CONECT   27   26   85                                                       
CONECT   28   15   41   29                                                  
CONECT   29   28   30                                                       
CONECT   30   39   31   29   86                                             
CONECT   31   32   30                                                       
CONECT   32   35   31   33   87                                             
CONECT   33   34   32   88   89                                             
CONECT   34   33   90                                                       
CONECT   35   37   32   36   91                                             
CONECT   36   35   92                                                       
CONECT   37   39   35   38   93                                             
CONECT   38   37   94                                                       
CONECT   39   30   37   40   95                                             
CONECT   40   39   96                                                       
CONECT   41   28   12   97                                                  
CONECT   42   43    5   98                                                  
CONECT   43   44   42   99                                                  
CONECT   44    3   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   55   47   45  100                                             
CONECT   47   48   46                                                       
CONECT   48   51   47   49  101                                             
CONECT   49   50   48  102  103                                             
CONECT   50   49  104                                                       
CONECT   51   53   48   52  105                                             
CONECT   52   51  106                                                       
CONECT   53   55   51   54  107                                             
CONECT   54   53  108                                                       
CONECT   55   46   53   56  109                                             
CONECT   56   55  110                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    4                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   17                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   30                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   46                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   52                                                            
CONECT  107   53                                                            
CONECT  108   54                                                            
CONECT  109   55                                                            
CONECT  110   56                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  228    0
END

RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
   -0.8262    4.0411   -4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    4.2541   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    3.7173   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    2.9291   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.3701   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    1.4577   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.4556   -3.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8288   -0.3908   -3.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.4143   -3.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8868   -1.2212   -4.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.3462   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.2827   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.5416    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.4299    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.0625    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.8780    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9556   -4.7396    5.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8286   -2.6551    4.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -1.7775    3.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951   -1.4089    2.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0286   -2.4113   -0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -1.5481   -0.9207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9289   -0.4609   -1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    0.4466   -1.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5889    1.6393   -2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.2019   -2.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.2639   -2.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4240    0.5715   -2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -1.4922   -1.6136 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6425   -2.2531   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -2.3921   -1.4320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7003   -3.4556   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.9174   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    2.7013   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    3.4998    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    3.9715   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2931    3.6549    1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2533    2.5562    3.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0797    2.6094    2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    3.7488    0.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3281    4.5648    0.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4300   -1.1541    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.8117   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9747   -1.1835   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -1.6097   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -2.8691   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -3.8040   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3151    4.0062   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(2R,3S)-2,3-Dimethyl-1-[3,4-bis(b-D-glucopyranosyloxy)phenyl]-4-[3-methoxy-4-(b-D-glucopyranosyloxy)phenyl]butane	Generator
(2R,3S)-2,3-Dimethyl-1-[3,4-bis(β-D-glucopyranosyloxy)phenyl]-4-[3-methoxy-4-(β-D-glucopyranosyloxy)phenyl]butane	Generator

Chemical Formula

C₃₇H₅₄O₁₉

Average Mass

802.8200 Da

Monoisotopic Mass

802.32593 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(2R,3S)-4-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dimethylbutyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C([H])=C(C([H])=C2OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C37H54O19/c1-15(8-17-4-6-19(21(10-17)50-3)51-35-32(47)29(44)26(41)23(12-38)54-35)16(2)9-18-5-7-20(52-36-33(48)30(45)27(42)24(13-39)55-36)22(11-18)53-37-34(49)31(46)28(43)25(14-40)56-37/h4-7,10-11,15-16,23-49H,8-9,12-14H2,1-3H3/t15-,16+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+/m0/s1

InChI Key

HTOZJDABBQTJET-UDMQUJQLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Larrea tridentata	JEOL database	Yokosuka, A., et al, Chem. Pharm. Bull. 59, 1467 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutane lignan skeleton
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Polyol
Oxacycle
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
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	-0.45	ALOGPS
logP	-1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	307.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	187.53 m³·mol⁻¹	ChemAxon
Polarizability	78.66 Å³	ChemAxon
Number of Rings	5	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

56833338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yokosuka, A., et al. (2011). Yokosuka, A., et al, Chem. Pharm. Bull. 59, 1467 (2011). Chem. Pharm. Bull..

Showing NP-Card for larrealignan B (NP0040936)

MOL for NP0040936 (larrealignan B)

3D MOL for NP0040936 (larrealignan B)

3D SDF for NP0040936 (larrealignan B)

3D-SDF for NP0040936 (larrealignan B)

PDB for NP0040936 (larrealignan B)

3D PDB for NP0040936 (larrealignan B)

SMILES for NP0040936 (larrealignan B)

INCHI for NP0040936 (larrealignan B)

Structure for NP0040936 (larrealignan B)

3D Structure for NP0040936 (larrealignan B)