NP-MRD: Showing NP-Card for (+)-Lyoniresin-4-yl beta-D-glucopyranoside (NP0025458)

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Record Information

Version

2.0

Created at

2021-06-19 17:34:49 UTC

Updated at

2021-06-29 23:50:26 UTC

NP-MRD ID

NP0025458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Lyoniresin-4-yl beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

(+)-Lyoniresin-4-yl beta-D-glucopyranoside is found in Antidesma membranaceum. (+)-Lyoniresin-4-yl beta-D-glucopyranoside was first documented in 2001 (Buske, A., et al.). Based on a literature review very few articles have been published on (+)-Lyoniresin-4-yl glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119343D          

 79 82  0  0  0  0            999 V2000
   -2.3311   -1.5554   -4.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.3560   -3.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.9529   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.9512   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -0.6242   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.5077   -1.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4534    1.6434   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.9313    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    2.8768    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    3.5610    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    4.4591    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    4.7704    3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3101    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    3.9823    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    3.0931    0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472    2.9001   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    2.0118   -0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9653    1.7780   -1.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0400    1.2492   -2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    2.6276    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2419    1.7463    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.9370    2.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2010    3.6285    2.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    3.7787    1.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3617    3.9442    2.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    2.4016   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    2.1832   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.2799   -2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.2120    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1796    0.8874   -1.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6093    0.3280   -1.0754 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6267   -0.9446   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -0.0701   -1.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5579   -0.4196   -3.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6093   -1.2570   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.3303   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -2.3465   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -2.9119    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -3.9451    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -2.6499   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -3.6285   -0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.6450   -4.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.9344   -4.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.5095   -4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -0.4046   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    0.9525   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    3.0458    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    5.2106    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    5.5161    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.8879    3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    2.1219    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.0485    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    2.7186   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    1.0716   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    1.6963   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    3.5560    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6541    2.1325    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.0049    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    3.9421    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    4.7850    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    4.3101    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    2.9707   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    4.1559   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    3.5369   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.8499    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.3028    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    1.8200   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    0.9993   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    0.2277   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -1.2525   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.0136   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.4892   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.9465   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -2.0326   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.0849    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -3.5802    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -4.2642    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -4.8186    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -3.6075   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
 24 25  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 15  1  0  0  0  0
 37 40  1  0  0  0  0
 10 13  2  0  0  0  0
 40  3  2  0  0  0  0
 24 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
 13 26  1  0  0  0  0
 30 31  1  0  0  0  0
 26  7  2  0  0  0  0
 10 11  1  0  0  0  0
 20 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  2  0  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 27 28  1  0  0  0  0
  8  7  1  0  0  0  0
 33 34  1  0  0  0  0
 20 17  1  0  0  0  0
 34 35  1  0  0  0  0
 17 16  1  0  0  0  0
 31 32  1  0  0  0  0
 16 15  1  0  0  0  0
  3  2  1  0  0  0  0
 40 41  1  0  0  0  0
 20 21  1  0  0  0  0
 37 38  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
  8 29  1  0  0  0  0
 38 39  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
 15 51  1  1  0  0  0
 20 56  1  6  0  0  0
 21 57  1  0  0  0  0
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 23 59  1  0  0  0  0
 24 60  1  6  0  0  0
 25 61  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 17 52  1  1  0  0  0
  9 47  1  0  0  0  0
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 33 71  1  1  0  0  0
 30 67  1  6  0  0  0
 29 65  1  0  0  0  0
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 36 75  1  0  0  0  0
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  1 42  1  0  0  0  0
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 39 76  1  0  0  0  0
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 19 55  1  0  0  0  0
M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -2.3311   -1.5554   -4.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.3560   -3.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.9529   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.9512   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -0.6242   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.5077   -1.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4534    1.6434   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.9313    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    2.8768    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    3.5610    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    4.4591    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    4.7704    3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3101    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    3.9823    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    3.0931    0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472    2.9001   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    2.0118   -0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9653    1.7780   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    1.2492   -2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2419    1.7463    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.9370    2.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2010    3.6285    2.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    3.7787    1.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2693    2.4016   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6267   -0.9446   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5579   -0.4196   -3.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.2570   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.3303   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1598   -3.6285   -0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1036    4.1559   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    3.5369   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.8499    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.3028    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2693    0.9993   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    0.2277   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -1.2525   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.0136   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.4892   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.9465   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -2.0326   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.0849    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -3.5802    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -4.2642    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -4.8186    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -3.6075   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 33  1  0
 33 30  1  0
 30 29  1  0
 24 25  1  0
  5 36  1  0
 36 37  2  0
 24 15  1  0
 37 40  1  0
 10 13  2  0
 40  3  2  0
 24 22  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
 13 26  1  0
 30 31  1  0
 26  7  2  0
 10 11  1  0
 20 22  1  0
 11 12  1  0
 13 14  1  0
  8  9  2  0
 26 27  1  0
  9 10  1  0
 27 28  1  0
  8  7  1  0
 33 34  1  0
 20 17  1  0
 34 35  1  0
 17 16  1  0
 31 32  1  0
 16 15  1  0
  3  2  1  0
 40 41  1  0
 20 21  1  0
 37 38  1  0
 22 23  1  0
  2  1  1  0
  8 29  1  0
 38 39  1  0
  7  6  1  0
 18 19  1  0
 17 18  1  0
 15 14  1  0
 15 51  1  1
 20 56  1  6
 21 57  1  0
 22 58  1  1
 23 59  1  0
 24 60  1  6
 25 61  1  0
 18 53  1  0
 18 54  1  0
 17 52  1  1
  9 47  1  0
  6 46  1  6
 33 71  1  1
 30 67  1  6
 29 65  1  0
 29 66  1  0
 36 75  1  0
  4 45  1  0
 31 68  1  0
 31 69  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 32 70  1  0
 41 79  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 19 55  1  0
M  END


  Mrv1652306192119343D          

 79 82  0  0  0  0            999 V2000
   -2.3311   -1.5554   -4.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.3560   -3.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.9529   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.9512   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -0.6242   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.5077   -1.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4534    1.6434   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.9313    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    2.8768    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    3.5610    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    4.4591    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    4.7704    3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3101    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    3.9823    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    3.0931    0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472    2.9001   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    2.0118   -0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9653    1.7780   -1.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0400    1.2492   -2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    2.6276    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2419    1.7463    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.9370    2.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2010    3.6285    2.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    3.7787    1.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3617    3.9442    2.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    2.4016   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    2.1832   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.2799   -2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.2120    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1796    0.8874   -1.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6093    0.3280   -1.0754 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6267   -0.9446   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -0.0701   -1.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5579   -0.4196   -3.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6093   -1.2570   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.3303   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -2.3465   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -2.9119    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -3.9451    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -2.6499   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -3.6285   -0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.6450   -4.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.9344   -4.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.5095   -4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -0.4046   -3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    0.9525   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    3.0458    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    5.2106    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    5.5161    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.8879    3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    2.1219    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.0485    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    2.7186   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    1.0716   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    1.6963   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    3.5560    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6541    2.1325    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.0049    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    3.9421    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    4.7850    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    4.3101    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    2.9707   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    4.1559   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    3.5369   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.8499    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.3028    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    1.8200   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    0.9993   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    0.2277   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -1.2525   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.0136   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.4892   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.9465   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -2.0326   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.0849    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -3.5802    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -4.2642    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -4.8186    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -3.6075   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
 24 25  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 15  1  0  0  0  0
 37 40  1  0  0  0  0
 10 13  2  0  0  0  0
 40  3  2  0  0  0  0
 24 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
 13 26  1  0  0  0  0
 30 31  1  0  0  0  0
 26  7  2  0  0  0  0
 10 11  1  0  0  0  0
 20 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  2  0  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 27 28  1  0  0  0  0
  8  7  1  0  0  0  0
 33 34  1  0  0  0  0
 20 17  1  0  0  0  0
 34 35  1  0  0  0  0
 17 16  1  0  0  0  0
 31 32  1  0  0  0  0
 16 15  1  0  0  0  0
  3  2  1  0  0  0  0
 40 41  1  0  0  0  0
 20 21  1  0  0  0  0
 37 38  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
  8 29  1  0  0  0  0
 38 39  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
 15 51  1  1  0  0  0
 20 56  1  6  0  0  0
 21 57  1  0  0  0  0
 22 58  1  1  0  0  0
 23 59  1  0  0  0  0
 24 60  1  6  0  0  0
 25 61  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 17 52  1  1  0  0  0
  9 47  1  0  0  0  0
  6 46  1  6  0  0  0
 33 71  1  1  0  0  0
 30 67  1  6  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 36 75  1  0  0  0  0
  4 45  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 32 70  1  0  0  0  0
 41 79  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])C2=C(OC([H])([H])[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(OC([H])([H])[H])C([H])=C2C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]1([H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O13/c1-36-16-6-13(7-17(37-2)22(16)32)20-15(10-30)14(9-29)5-12-8-18(38-3)26(27(39-4)21(12)20)41-28-25(35)24(34)23(33)19(11-31)40-28/h6-8,14-15,19-20,23-25,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,24-,25+,28-/m0/s1

> <INCHI_KEY>
TYCVVKGFKLGEKY-SAVNYADSSA-N

> <FORMULA>
C28H38O13

> <MOLECULAR_WEIGHT>
582.599

> <EXACT_MASS>
582.231241284

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.97146588884431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.802972288999999

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200053087902987

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.433836783072248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036881189847234

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
142.94340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -2.3311   -1.5554   -4.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.3560   -3.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.9529   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.9512   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -0.6242   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.5077   -1.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4534    1.6434   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.9313    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    2.8768    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    3.5610    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    4.4591    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    4.7704    3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3101    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    3.9823    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    3.0931    0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472    2.9001   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    2.0118   -0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9653    1.7780   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    1.2492   -2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    2.6276    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2419    1.7463    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.9370    2.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2010    3.6285    2.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    3.7787    1.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3617    3.9442    2.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    2.4016   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    2.1832   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.2799   -2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.2120    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    0.8874   -1.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3166    5.2106    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    5.5161    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.8879    3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    2.1219    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4246    3.5369   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.8499    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.3028    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    1.8200   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    0.9993   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    0.2277   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -1.2525   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.0136   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.4892   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.9465   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -2.0326   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.0849    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -3.5802    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -4.2642    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -4.8186    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -3.6075   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 33  1  0
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 19 55  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      -2.331  -1.555  -4.314  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.172  -2.356  -3.147  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.206  -1.953  -2.256  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.261  -0.951  -2.480  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.676  -0.624  -1.489  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.689   0.508  -1.725  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.453   1.643  -0.726  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.391   1.931   0.281  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.094   2.877   1.281  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.878   3.561   1.283  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.473   4.459   2.239  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.402   4.770   3.270  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.036   3.310   0.253  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.235   3.982   0.274  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.315   3.093   0.611  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.147   2.900  -0.537  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.246   2.012  -0.266  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.965   1.778  -1.597  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.040   1.249  -2.555  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.169   2.628   0.790  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.242   1.746   1.121  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.360   2.937   2.054  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.201   3.628   2.992  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.125   3.779   1.729  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.362   3.944   2.936  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.269   2.402  -0.771  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.613   2.183  -1.802  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.597   3.280  -2.718  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.713   1.212   0.311  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.180   0.887  -1.116  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.609   0.328  -1.075  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.627  -0.945  -0.449  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.148  -0.070  -1.769  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.558  -0.420  -3.214  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.609  -1.257  -3.858  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.646  -1.330  -0.272  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.288  -2.346  -0.030  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.152  -2.912   1.209  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.056  -3.945   1.572  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.209  -2.650  -1.033  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.160  -3.628  -0.875  0.00  0.00           O+0
HETATM   42  H   UNK     0      -1.458  -1.645  -4.969  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.199  -1.934  -4.862  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.528  -0.509  -4.059  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.234  -0.405  -3.418  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.498   0.953  -2.713  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.832   3.046   2.060  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.317   5.211   2.859  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.938   5.516   3.923  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.624   3.888   3.879  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.942   2.122   0.970  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.842   1.048   0.073  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.347   2.719  -2.007  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.794   1.072  -1.495  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.189   1.696  -2.370  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.616   3.556   0.413  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.654   2.132   1.921  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.067   2.005   2.554  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.592   3.942   3.691  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.432   4.785   1.418  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.494   4.310   2.658  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.145   2.971  -3.613  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.104   4.156  -2.302  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.425   3.537  -3.019  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.462   1.850   0.797  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.611   0.303   0.916  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.214   1.820  -1.698  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.269   0.999  -0.515  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.023   0.228  -2.083  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.550  -1.252  -0.441  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.166  -1.014  -1.207  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.662   0.489  -3.816  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.516  -0.947  -3.238  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.465  -2.033  -3.285  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.356  -1.085   0.515  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.088  -3.580   1.601  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.799  -4.264   2.587  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.944  -4.819   0.922  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.678  -3.607  -1.704  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3   40    4    2                                                  
CONECT    4    3    5   45                                                  
CONECT    5   36    4    6                                                  
CONECT    6   33    5    7   46                                             
CONECT    7   26    8    6                                                  
CONECT    8    9    7   29                                                  
CONECT    9    8   10   47                                                  
CONECT   10   13   11    9                                                  
CONECT   11   10   12                                                       
CONECT   12   11   48   49   50                                             
CONECT   13   10   26   14                                                  
CONECT   14   13   15                                                       
CONECT   15   24   16   14   51                                             
CONECT   16   17   15                                                       
CONECT   17   20   16   18   52                                             
CONECT   18   19   17   53   54                                             
CONECT   19   18   55                                                       
CONECT   20   22   17   21   56                                             
CONECT   21   20   57                                                       
CONECT   22   24   20   23   58                                             
CONECT   23   22   59                                                       
CONECT   24   25   15   22   60                                             
CONECT   25   24   61                                                       
CONECT   26   13    7   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   62   63   64                                             
CONECT   29   30    8   65   66                                             
CONECT   30   33   29   31   67                                             
CONECT   31   30   32   68   69                                             
CONECT   32   31   70                                                       
CONECT   33    6   30   34   71                                             
CONECT   34   33   35   72   73                                             
CONECT   35   34   74                                                       
CONECT   36    5   37   75                                                  
CONECT   37   36   40   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   76   77   78                                             
CONECT   40   37    3   41                                                  
CONECT   41   40   79                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    9                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   41                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -2.3311   -1.5554   -4.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.3560   -3.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.9529   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.9512   -2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -0.6242   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.5077   -1.7253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4534    1.6434   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.9313    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    2.8768    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    3.5610    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    4.4591    2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    4.7704    3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3101    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    3.9823    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    3.0931    0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472    2.9001   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    2.0118   -0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9653    1.7780   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    1.2492   -2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    2.6276    0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2419    1.7463    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.9370    2.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2010    3.6285    2.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    3.7787    1.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3617    3.9442    2.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    2.4016   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    2.1832   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.2799   -2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.2120    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    0.8874   -1.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6093    0.3280   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.9446   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -0.0701   -1.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5579   -0.4196   -3.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.2570   -3.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.3303   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -2.3465   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -2.9119    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -3.9451    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -2.6499   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -3.6285   -0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5284   -0.5095   -4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9379    5.5161    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.8879    3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    2.1219    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.0485    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    2.7186   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    1.0716   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    1.6963   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    3.5560    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6541    2.1325    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.0049    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    3.9421    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    4.7850    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    4.3101    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    2.9707   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    4.1559   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    3.5369   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.8499    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.3028    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    1.8200   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    0.9993   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    0.2277   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -1.2525   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.0136   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.4892   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.9465   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -2.0326   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.0849    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -3.5802    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -4.2642    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -4.8186    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -3.6075   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 33  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₁₃

Average Mass

582.5990 Da

Monoisotopic Mass

582.23124 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])C2=C(OC([H])([H])[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(OC([H])([H])[H])C([H])=C2C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]1([H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C28H38O13/c1-36-16-6-13(7-17(37-2)22(16)32)20-15(10-30)14(9-29)5-12-8-18(38-3)26(27(39-4)21(12)20)41-28-25(35)24(34)23(33)19(11-31)40-28/h6-8,14-15,19-20,23-25,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,24-,25+,28-/m0/s1

InChI Key

TYCVVKGFKLGEKY-SAVNYADSSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Antidesma membranaceum	JEOL database	Buske, A., et al, Eur. J. Org. Chem. 2001, 3537

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
9,9p-dihydroxyaryltetralin lignan
1-aryltetralin lignan
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Tetralin
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Oxane
Benzenoid
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.22	ALOGPS
logP	-0.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.94 m³·mol⁻¹	ChemAxon
Polarizability	58.97 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

10241291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21605931

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Buske, A., et al. (2001). Buske, A., et al, Eur. J. Org. Chem. 2001, 3537. Eur. J. Org. Chem..

Showing NP-Card for (+)-Lyoniresin-4-yl beta-D-glucopyranoside (NP0025458)

MOL for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

3D MOL for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

3D SDF for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

3D-SDF for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

PDB for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

3D PDB for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

SMILES for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

INCHI for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

Structure for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)

3D Structure for NP0025458 ((+)-Lyoniresin-4-yl beta-D-glucopyranoside)