NP-MRD: Showing NP-Card for 10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+ (NP0034834)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 18:27:01 UTC

Updated at

2021-06-30 00:05:28 UTC

NP-MRD ID

NP0034834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+

Provided By

JEOL Database JEOL Logo

Description

(1S,4aS,6S,7S,7aS)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-6-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+ is found in Sambucus ebulus. 10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+ was first documented in 2009 (Pieri, V., et al.). Based on a literature review very few articles have been published on (1S,4aS,6S,7S,7aS)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-6-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120273D          

 94 97  0  0  0  0            999 V2000
    4.9563   -2.7808   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.1929   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -2.8323   -2.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.8514   -1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.1173   -2.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9873    0.2900   -2.6736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9299   -0.7604   -3.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1695   -2.0306   -2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.1668   -2.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1323    0.3049   -1.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7537    1.2996   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.9247   -0.1202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2124   -0.2545    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.0865    0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5295   -0.4275    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.1877    0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9297   -0.3545    1.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9353   -0.1864    2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936   -2.5463    1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7921   -3.3426    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.2362    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -4.4205    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.4029    1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9419   -3.0164    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -3.9494    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9598   -3.3431    2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -2.2987    2.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2637   -1.7681    4.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7674    1.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1228   -1.6111    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -1.3350    2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.0713    2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.9954    3.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -3.4601    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1337   -4.0618    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -4.5487    0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4615   -5.6360    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    2.4274    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8269    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    2.3123   -1.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1091    2.6162   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.8787   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    4.7050   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    4.1314   -1.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2376    4.6516    0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9261    3.6281    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    5.9839    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    0.7862   -1.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9686   -2.3701   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -2.5725    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -3.8653   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -0.6395   -3.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.7936   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.1114   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.8880   -4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -2.4419   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.9082   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.6770   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -0.5785   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.7091    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.7739   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.2843   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -1.3249   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8678   -0.8361    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    0.6429    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837    0.3976    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.4523    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -4.2754    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -2.1915    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -4.7549    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.4735    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -0.8758    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.5323    4.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -1.5083    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -3.4783    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.2017    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.7534    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    0.1694    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.7122   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -4.0914   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -4.9550   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -5.7319    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    3.1244    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.7855   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    3.2079   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    4.8522   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    4.8303    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    3.9738    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    2.6666    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    3.4620    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    5.8744    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    6.7221   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    6.3893    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3238   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
 25 26  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 10 11  1  0  0  0  0
 48 40  1  0  0  0  0
 40 39  1  0  0  0  0
 39 38  1  0  0  0  0
 38 11  2  0  0  0  0
 48 10  1  0  0  0  0
 29 30  1  0  0  0  0
 23 14  1  0  0  0  0
 27 29  1  0  0  0  0
 25 24  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6 48  1  0  0  0  0
 27 26  1  0  0  0  0
 11 12  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 29 34  1  0  0  0  0
  6  5  1  0  0  0  0
 23 21  1  0  0  0  0
 10 59  1  1  0  0  0
 14 15  1  0  0  0  0
 48 94  1  1  0  0  0
 15 16  1  0  0  0  0
 40 41  1  0  0  0  0
 16 19  1  0  0  0  0
 41 42  1  0  0  0  0
 19 21  1  0  0  0  0
 42 44  1  0  0  0  0
 34 35  1  0  0  0  0
 44 45  1  0  0  0  0
 21 22  2  0  0  0  0
 45 46  1  0  0  0  0
 34 36  1  0  0  0  0
 42 43  2  0  0  0  0
 16 17  1  0  0  0  0
 45 47  1  0  0  0  0
 36 37  1  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
  4  2  1  0  0  0  0
 36 25  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  2  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 27 71  1  6  0  0  0
 29 75  1  1  0  0  0
 34 79  1  6  0  0  0
 36 81  1  6  0  0  0
 25 70  1  1  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 35 80  1  0  0  0  0
 37 82  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 23 69  1  1  0  0  0
 14 62  1  6  0  0  0
 16 63  1  6  0  0  0
 19 67  1  1  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 20 68  1  0  0  0  0
 40 84  1  6  0  0  0
 38 83  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
  7 55  1  6  0  0  0
  6 54  1  6  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
  8 56  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  6  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    4.9563   -2.7808   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.1929   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -2.8323   -2.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.8514   -1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.1173   -2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.2900   -2.6736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9299   -0.7604   -3.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1695   -2.0306   -2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.1668   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.3049   -1.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7537    1.2996   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.9247   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.2545    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.0865    0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5295   -0.4275    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.1877    0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9297   -0.3545    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9353   -0.1864    2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936   -2.5463    1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7921   -3.3426    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.2362    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -4.4205    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.4029    1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9419   -3.0164    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -3.9494    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9598   -3.3431    2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -2.2987    2.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2637   -1.7681    4.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7674    1.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1228   -1.6111    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -1.3350    2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.0713    2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.9954    3.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -3.4601    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1337   -4.0618    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -4.5487    0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4615   -5.6360    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    2.4274    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8269    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    2.3123   -1.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1091    2.6162   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.8787   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    4.7050   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    4.1314   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    4.6516    0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9261    3.6281    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    5.9839    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    0.7862   -1.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9686   -2.3701   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -2.5725    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -3.8653   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -0.6395   -3.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.7936   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.1114   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.8880   -4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -2.4419   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.9082   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.6770   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -0.5785   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.7091    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.7739   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.2843   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -1.3249   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8678   -0.8361    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    0.6429    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837    0.3976    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.4523    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -4.2754    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -2.1915    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -4.7549    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.4735    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -0.8758    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.5323    4.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -1.5083    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -3.4783    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.2017    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.7534    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    0.1694    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.7122   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -4.0914   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -4.9550   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -5.7319    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    3.1244    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.7855   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    3.2079   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    4.8522   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    4.8303    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    3.9738    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    2.6666    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    3.4620    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    5.8744    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    6.7221   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    6.3893    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3238   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 19 20  1  0
 25 26  1  0
 31 32  1  0
 31 33  2  0
 10 11  1  0
 48 40  1  0
 40 39  1  0
 39 38  1  0
 38 11  2  0
 48 10  1  0
 29 30  1  0
 23 14  1  0
 27 29  1  0
 25 24  1  0
 10  9  1  0
  9  7  1  0
  7  6  1  0
  6 48  1  0
 27 26  1  0
 11 12  1  0
 27 28  1  0
  7  8  1  0
 29 34  1  0
  6  5  1  0
 23 21  1  0
 10 59  1  1
 14 15  1  0
 48 94  1  1
 15 16  1  0
 40 41  1  0
 16 19  1  0
 41 42  1  0
 19 21  1  0
 42 44  1  0
 34 35  1  0
 44 45  1  0
 21 22  2  0
 45 46  1  0
 34 36  1  0
 42 43  2  0
 16 17  1  0
 45 47  1  0
 36 37  1  0
  5  4  1  0
 14 13  1  0
  4  2  1  0
 36 25  1  0
  2  1  1  0
 17 18  1  0
  2  3  2  0
 12 13  1  0
 23 24  1  0
 27 71  1  6
 29 75  1  1
 34 79  1  6
 36 81  1  6
 25 70  1  1
 28 72  1  0
 28 73  1  0
 28 74  1  0
 35 80  1  0
 37 82  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 23 69  1  1
 14 62  1  6
 16 63  1  6
 19 67  1  1
 17 64  1  0
 17 65  1  0
 18 66  1  0
 20 68  1  0
 40 84  1  6
 38 83  1  0
  9 57  1  0
  9 58  1  0
  7 55  1  6
  6 54  1  6
 12 60  1  0
 12 61  1  0
  8 56  1  0
  5 52  1  0
  5 53  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  6
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652306202120273D          

 94 97  0  0  0  0            999 V2000
    4.9563   -2.7808   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.1929   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -2.8323   -2.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.8514   -1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.1173   -2.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9873    0.2900   -2.6736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9299   -0.7604   -3.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1695   -2.0306   -2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.1668   -2.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1323    0.3049   -1.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7537    1.2996   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.9247   -0.1202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2124   -0.2545    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.0865    0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5295   -0.4275    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.1877    0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9297   -0.3545    1.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9353   -0.1864    2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936   -2.5463    1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7921   -3.3426    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.2362    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -4.4205    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.4029    1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9419   -3.0164    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -3.9494    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9598   -3.3431    2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -2.2987    2.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2637   -1.7681    4.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7674    1.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1228   -1.6111    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -1.3350    2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.0713    2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.9954    3.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -3.4601    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1337   -4.0618    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -4.5487    0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4615   -5.6360    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    2.4274    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8269    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    2.3123   -1.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1091    2.6162   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.8787   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    4.7050   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    4.1314   -1.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2376    4.6516    0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9261    3.6281    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    5.9839    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    0.7862   -1.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9686   -2.3701   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -2.5725    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -3.8653   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -0.6395   -3.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.7936   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.1114   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.8880   -4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -2.4419   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.9082   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.6770   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -0.5785   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.7091    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.7739   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.2843   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -1.3249   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8678   -0.8361    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    0.6429    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837    0.3976    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.4523    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -4.2754    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -2.1915    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -4.7549    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.4735    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -0.8758    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.5323    4.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -1.5083    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -3.4783    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.2017    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.7534    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    0.1694    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.7122   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -4.0914   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -4.9550   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -5.7319    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    3.1244    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.7855   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    3.2079   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    4.8522   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    4.8303    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    3.9738    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    2.6666    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    3.4620    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    5.8744    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    6.7221   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    6.3893    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3238   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
 25 26  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 10 11  1  0  0  0  0
 48 40  1  0  0  0  0
 40 39  1  0  0  0  0
 39 38  1  0  0  0  0
 38 11  2  0  0  0  0
 48 10  1  0  0  0  0
 29 30  1  0  0  0  0
 23 14  1  0  0  0  0
 27 29  1  0  0  0  0
 25 24  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6 48  1  0  0  0  0
 27 26  1  0  0  0  0
 11 12  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 29 34  1  0  0  0  0
  6  5  1  0  0  0  0
 23 21  1  0  0  0  0
 10 59  1  1  0  0  0
 14 15  1  0  0  0  0
 48 94  1  1  0  0  0
 15 16  1  0  0  0  0
 40 41  1  0  0  0  0
 16 19  1  0  0  0  0
 41 42  1  0  0  0  0
 19 21  1  0  0  0  0
 42 44  1  0  0  0  0
 34 35  1  0  0  0  0
 44 45  1  0  0  0  0
 21 22  2  0  0  0  0
 45 46  1  0  0  0  0
 34 36  1  0  0  0  0
 42 43  2  0  0  0  0
 16 17  1  0  0  0  0
 45 47  1  0  0  0  0
 36 37  1  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
  4  2  1  0  0  0  0
 36 25  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  2  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 27 71  1  6  0  0  0
 29 75  1  1  0  0  0
 34 79  1  6  0  0  0
 36 81  1  6  0  0  0
 25 70  1  1  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 35 80  1  0  0  0  0
 37 82  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 23 69  1  1  0  0  0
 14 62  1  6  0  0  0
 16 63  1  6  0  0  0
 19 67  1  1  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 20 68  1  0  0  0  0
 40 84  1  6  0  0  0
 38 83  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
  7 55  1  6  0  0  0
  6 54  1  6  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
  8 56  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  6  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[C@]([H])(O[H])[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O17/c1-12(2)6-21(36)47-29-22-17(7-19(35)18(22)11-41-14(4)33)16(9-42-29)10-43-31-28(24(38)23(37)20(8-32)46-31)48-30-26(40)25(39)27(13(3)44-30)45-15(5)34/h9,12-13,17-20,22-23,25-32,35,37,39-40H,6-8,10-11H2,1-5H3/t13-,17+,18-,19-,20+,22-,23+,25-,26+,27-,28+,29-,30-,31+/m0/s1

> <INCHI_KEY>
QDZCBAZYWGIRFP-VMIHXZBSSA-N

> <FORMULA>
C31H46O17

> <MOLECULAR_WEIGHT>
690.692

> <EXACT_MASS>
690.273500021

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.75405371603394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6S,7S,7aS)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-6-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.4372081643333348

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.455659837578086

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.825608445973387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869859681798263

> <JCHEM_POLAR_SURFACE_AREA>
243.26999999999992

> <JCHEM_REFRACTIVITY>
155.92660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7S,7aS)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-6-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    4.9563   -2.7808   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.1929   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -2.8323   -2.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.8514   -1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.1173   -2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.2900   -2.6736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9299   -0.7604   -3.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1695   -2.0306   -2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.1668   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.3049   -1.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7537    1.2996   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.9247   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.2545    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.0865    0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5295   -0.4275    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.1877    0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9297   -0.3545    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9353   -0.1864    2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936   -2.5463    1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7921   -3.3426    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.2362    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -4.4205    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.4029    1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9419   -3.0164    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -3.9494    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9598   -3.3431    2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -2.2987    2.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2637   -1.7681    4.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7674    1.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1228   -1.6111    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -1.3350    2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.0713    2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.9954    3.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -3.4601    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1337   -4.0618    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -4.5487    0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4615   -5.6360    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    2.4274    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8269    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    2.3123   -1.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1091    2.6162   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.8787   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    4.7050   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    4.1314   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    4.6516    0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9261    3.6281    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    5.9839    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    0.7862   -1.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9686   -2.3701   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -2.5725    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -3.8653   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -0.6395   -3.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.7936   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.1114   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.8880   -4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -2.4419   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.9082   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.6770   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -0.5785   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.7091    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.7739   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.2843   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -1.3249   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8678   -0.8361    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    0.6429    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837    0.3976    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.4523    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -4.2754    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -2.1915    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -4.7549    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.4735    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -0.8758    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.5323    4.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -1.5083    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -3.4783    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.2017    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.7534    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    0.1694    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.7122   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -4.0914   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -4.9550   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -5.7319    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    3.1244    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.7855   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    3.2079   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    4.8522   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    4.8303    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    3.9738    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    2.6666    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    3.4620    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    5.8744    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    6.7221   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    6.3893    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3238   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 19 20  1  0
 25 26  1  0
 31 32  1  0
 31 33  2  0
 10 11  1  0
 48 40  1  0
 40 39  1  0
 39 38  1  0
 38 11  2  0
 48 10  1  0
 29 30  1  0
 23 14  1  0
 27 29  1  0
 25 24  1  0
 10  9  1  0
  9  7  1  0
  7  6  1  0
  6 48  1  0
 27 26  1  0
 11 12  1  0
 27 28  1  0
  7  8  1  0
 29 34  1  0
  6  5  1  0
 23 21  1  0
 10 59  1  1
 14 15  1  0
 48 94  1  1
 15 16  1  0
 40 41  1  0
 16 19  1  0
 41 42  1  0
 19 21  1  0
 42 44  1  0
 34 35  1  0
 44 45  1  0
 21 22  2  0
 45 46  1  0
 34 36  1  0
 42 43  2  0
 16 17  1  0
 45 47  1  0
 36 37  1  0
  5  4  1  0
 14 13  1  0
  4  2  1  0
 36 25  1  0
  2  1  1  0
 17 18  1  0
  2  3  2  0
 12 13  1  0
 23 24  1  0
 27 71  1  6
 29 75  1  1
 34 79  1  6
 36 81  1  6
 25 70  1  1
 28 72  1  0
 28 73  1  0
 28 74  1  0
 35 80  1  0
 37 82  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 23 69  1  1
 14 62  1  6
 16 63  1  6
 19 67  1  1
 17 64  1  0
 17 65  1  0
 18 66  1  0
 20 68  1  0
 40 84  1  6
 38 83  1  0
  9 57  1  0
  9 58  1  0
  7 55  1  6
  6 54  1  6
 12 60  1  0
 12 61  1  0
  8 56  1  0
  5 52  1  0
  5 53  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  6
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.956  -2.781  -0.799  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.143  -2.193  -1.910  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.682  -2.832  -2.848  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.003  -0.851  -1.741  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.453  -0.117  -2.843  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.987   0.290  -2.674  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.930  -0.760  -3.037  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.169  -2.031  -2.455  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.338  -0.167  -2.424  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.132   0.305  -1.043  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.754   1.300  -0.341  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.196   0.925  -0.120  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.212  -0.255   0.669  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.349  -1.087   0.425  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.529  -0.428   0.876  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.719  -1.188   0.606  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.930  -0.355   1.053  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.935  -0.186   2.470  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.694  -2.546   1.313  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.792  -3.343   0.870  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.377  -3.236   0.984  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.356  -4.420   0.637  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.123  -2.403   1.189  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.942  -3.016   0.673  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.332  -3.949   1.565  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.960  -3.343   2.807  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.011  -2.299   2.682  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.264  -1.768   4.090  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.306  -2.767   1.990  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.123  -1.611   1.676  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.157  -1.335   2.512  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.837  -0.071   2.081  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.488  -1.995   3.485  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.957  -3.460   0.664  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.134  -4.062   0.090  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.102  -4.549   0.860  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.462  -5.636   1.610  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.231   2.427   0.162  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.070   2.827   0.026  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.706   2.312  -1.149  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.109   2.616  -1.110  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.434   3.879  -1.486  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.664   4.705  -1.955  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.904   4.131  -1.252  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.238   4.652   0.152  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.926   3.628   1.244  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.551   5.984   0.453  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.583   0.786  -1.259  0.00  0.00           C+0
HETATM   49  H   UNK     0       5.969  -2.370  -0.826  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.485  -2.572   0.163  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.015  -3.865  -0.928  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.602  -0.640  -3.797  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.059   0.794  -2.912  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.824   1.111  -3.388  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.825  -0.888  -4.119  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.913  -2.442  -2.946  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.139  -0.908  -2.337  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.699   0.677  -3.024  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.184  -0.579  -0.395  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.744   1.709   0.414  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.684   0.774  -1.091  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.413  -1.284  -0.654  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.798  -1.325  -0.481  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.868  -0.836   0.760  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.885   0.643   0.603  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.684   0.398   2.684  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.740  -2.452   2.404  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.526  -4.275   1.004  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.025  -2.192   2.261  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.036  -4.755   1.802  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.428  -1.474   2.110  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.895  -0.876   4.082  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.737  -2.532   4.716  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.685  -1.508   4.574  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.856  -3.478   2.620  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.277  -0.202   1.090  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.120   0.753   2.077  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.636   0.169   2.788  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.602  -2.712  -0.049  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.971  -4.091  -0.874  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.385  -4.955  -0.118  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.379  -5.732   1.286  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.778   3.124   0.786  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.241   2.785  -2.027  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.458   3.208  -1.464  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.236   4.852  -2.010  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.321   4.830   0.175  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.304   3.974   2.212  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.402   2.667   1.025  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.849   3.462   1.351  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.463   5.874   0.517  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.775   6.722  -0.325  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.900   6.389   1.408  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.211   0.324  -0.489  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   52   53                                             
CONECT    6    7   48    5   54                                             
CONECT    7    9    6    8   55                                             
CONECT    8    7   56                                                       
CONECT    9   10    7   57   58                                             
CONECT   10   11   48    9   59                                             
CONECT   11   10   38   12                                                  
CONECT   12   11   13   60   61                                             
CONECT   13   14   12                                                       
CONECT   14   23   15   13   62                                             
CONECT   15   14   16                                                       
CONECT   16   15   19   17   63                                             
CONECT   17   16   18   64   65                                             
CONECT   18   17   66                                                       
CONECT   19   20   16   21   67                                             
CONECT   20   19   68                                                       
CONECT   21   23   19   22                                                  
CONECT   22   21                                                            
CONECT   23   14   21   24   69                                             
CONECT   24   25   23                                                       
CONECT   25   26   24   36   70                                             
CONECT   26   25   27                                                       
CONECT   27   29   26   28   71                                             
CONECT   28   27   72   73   74                                             
CONECT   29   30   27   34   75                                             
CONECT   30   31   29                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   76   77   78                                             
CONECT   33   31                                                            
CONECT   34   29   35   36   79                                             
CONECT   35   34   80                                                       
CONECT   36   34   37   25   81                                             
CONECT   37   36   82                                                       
CONECT   38   39   11   83                                                  
CONECT   39   40   38                                                       
CONECT   40   48   39   41   84                                             
CONECT   41   40   42                                                       
CONECT   42   41   44   43                                                  
CONECT   43   42                                                            
CONECT   44   42   45   85   86                                             
CONECT   45   44   46   47   87                                             
CONECT   46   45   88   89   90                                             
CONECT   47   45   91   92   93                                             
CONECT   48   40   10    6   94                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   40                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
    4.9563   -2.7808   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -2.1929   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -2.8323   -2.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.8514   -1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.1173   -2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.2900   -2.6736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9299   -0.7604   -3.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1695   -2.0306   -2.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.1668   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.3049   -1.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7537    1.2996   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.9247   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.2545    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.0865    0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5295   -0.4275    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.1877    0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9297   -0.3545    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9353   -0.1864    2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936   -2.5463    1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7921   -3.3426    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.2362    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -4.4205    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.4029    1.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9419   -3.0164    0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -3.9494    1.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9598   -3.3431    2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -2.2987    2.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2637   -1.7681    4.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7674    1.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1228   -1.6111    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -1.3350    2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.0713    2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -1.9954    3.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -3.4601    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1337   -4.0618    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -4.5487    0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4615   -5.6360    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    2.4274    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8269    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    2.3123   -1.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1091    2.6162   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.8787   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    4.7050   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    4.1314   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    4.6516    0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9261    3.6281    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    5.9839    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    0.7862   -1.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9686   -2.3701   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -2.5725    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -3.8653   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -0.6395   -3.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.7936   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.1114   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.8880   -4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -2.4419   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.9082   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.6770   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -0.5785   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    1.7091    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.7739   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.2843   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -1.3249   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8678   -0.8361    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    0.6429    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837    0.3976    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.4523    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -4.2754    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -2.1915    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -4.7549    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.4735    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -0.8758    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.5323    4.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -1.5083    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -3.4783    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.2017    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.7534    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    0.1694    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.7122   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -4.0914   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -4.9550   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -5.7319    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    3.1244    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.7855   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    3.2079   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    4.8522   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    4.8303    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    3.9738    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    2.6666    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    3.4620    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    5.8744    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    6.7221   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    6.3893    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3238   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 19 20  1  0
 25 26  1  0
 31 32  1  0
 31 33  2  0
 10 11  1  0
 48 40  1  0
 40 39  1  0
 39 38  1  0
 38 11  2  0
 48 10  1  0
 29 30  1  0
 23 14  1  0
 27 29  1  0
 25 24  1  0
 10  9  1  0
  9  7  1  0
  7  6  1  0
  6 48  1  0
 27 26  1  0
 11 12  1  0
 27 28  1  0
  7  8  1  0
 29 34  1  0
  6  5  1  0
 23 21  1  0
 10 59  1  1
 14 15  1  0
 48 94  1  1
 15 16  1  0
 40 41  1  0
 16 19  1  0
 41 42  1  0
 19 21  1  0
 42 44  1  0
 34 35  1  0
 44 45  1  0
 21 22  2  0
 45 46  1  0
 34 36  1  0
 42 43  2  0
 16 17  1  0
 45 47  1  0
 36 37  1  0
  5  4  1  0
 14 13  1  0
  4  2  1  0
 36 25  1  0
  2  1  1  0
 17 18  1  0
  2  3  2  0
 12 13  1  0
 23 24  1  0
 27 71  1  6
 29 75  1  1
 34 79  1  6
 36 81  1  6
 25 70  1  1
 28 72  1  0
 28 73  1  0
 28 74  1  0
 35 80  1  0
 37 82  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 23 69  1  1
 14 62  1  6
 16 63  1  6
 19 67  1  1
 17 64  1  0
 17 65  1  0
 18 66  1  0
 20 68  1  0
 40 84  1  6
 38 83  1  0
  9 57  1  0
  9 58  1  0
  7 55  1  6
  6 54  1  6
 12 60  1  0
 12 61  1  0
  8 56  1  0
  5 52  1  0
  5 53  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  6
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,4AS,6S,7S,7as)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-6-hydroxy-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₁H₄₆O₁₇

Average Mass

690.6920 Da

Monoisotopic Mass

690.27350 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[C@]([H])(O[H])[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)[C@]1([H])O[H]

InChI Identifier

InChI=1S/C31H46O17/c1-12(2)6-21(36)47-29-22-17(7-19(35)18(22)11-41-14(4)33)16(9-42-29)10-43-31-28(24(38)23(37)20(8-32)46-31)48-30-26(40)25(39)27(13(3)44-30)45-15(5)34/h9,12-13,17-20,22-23,25-32,35,37,39-40H,6-8,10-11H2,1-5H3/t13-,17+,18-,19-,20+,22-,23+,25-,26+,27-,28+,29-,30-,31+/m0/s1

InChI Key

QDZCBAZYWGIRFP-VMIHXZBSSA-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
Sambucus ebulus	JEOL database	Pieri, V., et al, J. Nat. Prod. 72, 1798 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.37	ALOGPS
logP	-1.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	243.27 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	155.93 m³·mol⁻¹	ChemAxon
Polarizability	67.75 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

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

44556951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pieri, V., et al. (2009). Pieri, V., et al, J. Nat. Prod. 72, 1798 (2009). J. Nat. Prod..

Showing NP-Card for 10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+ (NP0034834)

MOL for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

3D MOL for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

3D SDF for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

3D-SDF for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

PDB for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

3D PDB for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

SMILES for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

INCHI for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

Structure for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)

3D Structure for NP0034834 (10-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosy+)