NP-MRD: Showing NP-Card for Asprelloside J (NP0083889)

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Record Information

Version

2.0

Created at

2022-04-29 04:47:34 UTC

Updated at

2022-04-29 04:47:34 UTC

NP-MRD ID

NP0083889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asprelloside J

Description

(2S,3R,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-8a-carboxy-12-hydroxy-4,4,6a,6b,11,11,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Asprelloside J is found in Ilex asprella. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-8a-carboxy-12-hydroxy-4,4,6a,6b,11,11,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206472D          

 53 58  0  0  1  0            999 V2000
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
  8 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
 31 47  1  6  0  0  0
 31 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  1  0  0  0
 30 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
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   -3.6962   -2.4576   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -2.5436    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -1.4499   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    0.3108   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
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 29 30  1  0
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 39 42  1  0
 42 43  1  0
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 44 45  1  0
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 45 17  1  0
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 15 14  2  0
 14 12  1  0
 12 13  1  6
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 11 10  1  0
 10  6  1  0
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  4  2  1  0
  2  1  1  6
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  2 49  1  0
 49 50  1  0
 49 47  1  0
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  6  7  1  1
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  7  8  2  0
 42 18  1  0
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 47  6  1  0
 17 18  1  0
 47 14  1  0
 37 23  1  0
 18 73  1  1
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 19 75  1  0
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 23 79  1  6
 25 80  1  6
 29 82  1  1
 30 83  1  0
 31 84  1  6
 36 85  1  0
 37 86  1  1
 38 87  1  0
 28 81  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  6
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 17 72  1  6
 16 70  1  0
 16 71  1  0
 15 69  1  0
 13 66  1  0
 13 67  1  0
 13 68  1  0
 11 64  1  0
 11 65  1  0
 10 62  1  0
 10 63  1  0
  5 59  1  0
  5 60  1  0
  4 57  1  0
  4 58  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
 49105  1  6
 50106  1  0
 48102  1  0
 48103  1  0
 48104  1  0
  9 61  1  0
M  END


  Mrv1652304292206472D          

 53 58  0  0  1  0            999 V2000
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
  8 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
 31 47  1  6  0  0  0
 31 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  1  0  0  0
 30 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)C(C)(C)[C@]1([H])CC[C@]1(C)[C@]2([H])CC=C2[C@@]1(C)CC[C@]1(CCC(C)(C)[C@@H](O)[C@@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O13S/c1-31(2)14-16-36(30(42)43)17-15-34(6)21(35(36,7)29(31)41)10-9-20-18-8-11-22(32(3,4)19(18)12-13-33(20,34)5)47-28-24(38)25(49-50(44,45)46)23(37)26(48-28)27(39)40/h10,18-20,22-26,28-29,37-38,41H,8-9,11-17H2,1-7H3,(H,39,40)(H,42,43)(H,44,45,46)/t18-,19+,20+,22-,23-,24+,25-,26-,28+,29+,33+,34+,35+,36+/m0/s1

> <INCHI_KEY>
HVUXLYPQUDLVHF-RHNOZWNASA-N

> <FORMULA>
C36H56O13S

> <MOLECULAR_WEIGHT>
728.89

> <EXACT_MASS>
728.344163037

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.57641352611921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-8a-carboxy-12-hydroxy-4,4,6a,6b,11,11,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.465678322442918

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.291027897895471

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7400036621652264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.136738399976646

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
177.25850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-8a-carboxy-12-hydroxy-4,4,6a,6b,11,11,12a-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14,14a,14b-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0       8.264   2.104   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      19.044  -3.231   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      19.814  -4.565   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.377  -2.461   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.710  -4.001   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26   53                                             
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19    8                                                       
CONECT   24    6   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    2   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   50                                             
CONECT   29   28                                                            
CONECT   30   28   31   51   52                                             
CONECT   31   30   32   47   48                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38   46                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39   40   48                                             
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   34                                                       
CONECT   47   31                                                            
CONECT   48   31   38   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   28                                                       
CONECT   51   30                                                            
CONECT   52   30   53                                                       
CONECT   53   52    2                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R,6R)-6-{[(3S,4ar,6ar,6BS,8ar,12R,12as,14ar,14BR)-8a-carboxy-12-hydroxy-4,4,6a,6b,11,11,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylate	Generator
(2S,3R,4S,5R,6R)-6-{[(3S,4ar,6ar,6BS,8ar,12R,12as,14ar,14BR)-8a-carboxy-12-hydroxy-4,4,6a,6b,11,11,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulphooxy)oxane-2-carboxylate	Generator
(2S,3R,4S,5R,6R)-6-{[(3S,4ar,6ar,6BS,8ar,12R,12as,14ar,14BR)-8a-carboxy-12-hydroxy-4,4,6a,6b,11,11,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulphooxy)oxane-2-carboxylic acid	Generator

Chemical Formula

C₃₆H₅₆O₁₃S

Average Mass

728.8900 Da

Monoisotopic Mass

728.34416 Da

IUPAC Name

Traditional Name

(2S,3R,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-8a-carboxy-12-hydroxy-4,4,6a,6b,11,11,12a-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14,14a,14b-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)C(C)(C)[C@]1([H])CC[C@]1(C)[C@]2([H])CC=C2[C@@]1(C)CC[C@]1(CCC(C)(C)[C@@H](O)[C@@]21C)C(O)=O

InChI Identifier

InChI=1S/C36H56O13S/c1-31(2)14-16-36(30(42)43)17-15-34(6)21(35(36,7)29(31)41)10-9-20-18-8-11-22(32(3,4)19(18)12-13-33(20,34)5)47-28-24(38)25(49-50(44,45)46)23(37)26(48-28)27(39)40/h10,18-20,22-26,28-29,37-38,41H,8-9,11-17H2,1-7H3,(H,39,40)(H,42,43)(H,44,45,46)/t18-,19+,20+,22-,23-,24+,25-,26-,28+,29+,33+,34+,35+,36+/m0/s1

InChI Key

HVUXLYPQUDLVHF-RHNOZWNASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ilex asprella	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxosteroid
17-oxosteroid
Steroid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.39	ALOGPS
logP	2.47	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.26 m³·mol⁻¹	ChemAxon
Polarizability	77.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052846

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

163184252

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asprelloside J (NP0083889)

MOL for NP0083889 (Asprelloside J)

3D MOL for NP0083889 (Asprelloside J)

3D SDF for NP0083889 (Asprelloside J)

3D-SDF for NP0083889 (Asprelloside J)

PDB for NP0083889 (Asprelloside J)

3D PDB for NP0083889 (Asprelloside J)

SMILES for NP0083889 (Asprelloside J)

INCHI for NP0083889 (Asprelloside J)

Structure for NP0083889 (Asprelloside J)

3D Structure for NP0083889 (Asprelloside J)