NP-MRD: Showing NP-Card for (3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid (NP0236331)

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Record Information

Version

2.0

Created at

2022-09-06 19:12:13 UTC

Updated at

2022-09-06 19:12:13 UTC

NP-MRD ID

NP0236331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

Description

Adociasulfate 3 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Adociasulfate 3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221122D          

 48 50  0  0  1  0            999 V2000
    8.6209    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    1.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5143    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    2.0982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2764    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -2.9917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -2.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -3.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -4.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -3.1357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -2.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -3.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   10.5332   -1.1295   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1495   -2.3608   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6127   -3.6723   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086   -2.2896    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427   -0.9819    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -0.9299    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    0.4362    1.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6259    0.7183    3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.3986    0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2019    0.9530   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    0.5392   -0.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8581   -0.9677   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    1.1264    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    1.7560    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    0.8945    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.8256   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    0.9921   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    1.6204   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    0.8507   -3.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    0.0855   -2.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5270    0.2202   -3.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.5791   -0.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3452    1.9151   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -0.3908   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -0.8500   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964   -0.1297   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0843   -0.4300   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 90  1  0
 26 87  1  0
 26 88  1  0
 23 85  1  0
 23 86  1  0
 22 83  1  0
 22 84  1  0
 21 81  1  0
 21 82  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 18 76  1  0
 18 77  1  0
 17 74  1  0
 17 75  1  0
 16 73  1  0
 15 70  1  0
 15 71  1  0
 15 72  1  0
 13 68  1  0
 13 69  1  0
 12 66  1  0
 12 67  1  0
 10 64  1  6
 11 65  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  6 58  1  0
  6 59  1  0
  5 56  1  0
  5 57  1  0
  4 55  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
 31 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 34100  1  0
 40101  1  0
 41102  1  0
 42103  1  0
 48104  1  0
M  END


  Mrv1652309062221122D          

 48 50  0  0  1  0            999 V2000
    8.6209    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    1.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5143    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    2.0982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2764    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -2.9917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -2.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -3.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -4.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -3.1357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -2.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -3.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC2=C(CCCC2(C)CC\C=C(/C)CC[C@H](O)[C@](C)(O)CCC=C(C)C)[C@]1(C)CC1=CC(OS(O)(=O)=O)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O10S2/c1-25(2)11-8-22-36(7,38)33(37)19-14-26(3)12-9-20-34(5)21-10-13-31-30(34)17-15-27(4)35(31,6)24-28-23-29(45-47(39,40)41)16-18-32(28)46-48(42,43)44/h11-12,16,18,23,27,33,37-38H,8-10,13-15,17,19-22,24H2,1-7H3,(H,39,40,41)(H,42,43,44)/b26-12+/t27-,33-,34?,35+,36+/m0/s1

> <INCHI_KEY>
DINPARNYUZZAFR-OPVXDKFXSA-N

> <FORMULA>
C36H56O10S2

> <MOLECULAR_WEIGHT>
712.95

> <EXACT_MASS>
712.331490351

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.81163237060555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[(1R,2S)-5-[(3E,7S,8R)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
3.9071227630327643

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.67642869022536

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.353281530123093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2115662024017624

> <JCHEM_POLAR_SURFACE_AREA>
167.65999999999997

> <JCHEM_REFRACTIVITY>
189.6022

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3-{[(1R,2S)-5-[(3E,7S,8R)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      16.092   2.579   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.576   2.847   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.586   1.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.049   4.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.532   4.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.543   3.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.026   3.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.293   5.166   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.759   2.133   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.509   3.917   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.983   5.364   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.519   2.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.003   3.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.013   1.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.540   0.377   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.496   2.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.506   0.912   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.990   1.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.990   1.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.300  -5.692   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.116  -6.998   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.655  -6.944   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0       7.378  -5.584   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0       8.101  -4.225   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.737  -6.307   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.018  -4.862   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.393  -8.358   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.854  -8.411   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.498  -7.159   0.000  0.00  0.00           O+0
HETATM   45  S   UNK     0      -0.318  -5.853   0.000  0.00  0.00           S+0
HETATM   46  O   UNK     0       0.988  -5.037   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.624  -6.669   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.134  -4.547   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   35   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   33   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
Adociasulfuric acid 3	Generator
Adociasulphate 3	Generator
Adociasulphuric acid 3	Generator

Chemical Formula

C₃₆H₅₆O₁₀S₂

Average Mass

712.9500 Da

Monoisotopic Mass

712.33149 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC2=C(CCCC2(C)CC\C=C(/C)CC[C@H](O)[C@](C)(O)CCC=C(C)C)[C@]1(C)CC1=CC(OS(O)(=O)=O)=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C36H56O10S2/c1-25(2)11-8-22-36(7,38)33(37)19-14-26(3)12-9-20-34(5)21-10-13-31-30(34)17-15-27(4)35(31,6)24-28-23-29(45-47(39,40)41)16-18-32(28)46-48(42,43)44/h11-12,16,18,23,27,33,37-38H,8-10,13-15,17,19-22,24H2,1-7H3,(H,39,40,41)(H,42,43,44)/b26-12+/t27-,33-,34?,35+,36+/m0/s1

InChI Key

DINPARNYUZZAFR-OPVXDKFXSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Phenylsulfate
Arylsulfate
Phenoxy compound
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
1,2-diol
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

8548379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10372935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid (NP0236331)

MOL for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D MOL for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D SDF for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D-SDF for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

PDB for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D PDB for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

SMILES for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

INCHI for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

Structure for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)

3D Structure for NP0236331 ((3-{[(1r,2s)-5-[(3e,7s,8r)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid)