NP-MRD: Showing NP-Card for [4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid (NP0224819)

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Record Information

Version

2.0

Created at

2022-09-06 03:21:08 UTC

Updated at

2022-09-06 03:21:08 UTC

NP-MRD ID

NP0224819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid

Description

[4-(Sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. [4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid is found in Haliclona toxia. [4-(Sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510232D          

 46 50  0  0  0  0            999 V2000
    0.4753    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    3.2306    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
    2.1005    0.3277    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  0  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
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    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
   -0.1203   -4.5637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -5.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -4.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -4.9510    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 33 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    3.0268   -2.1303   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.6517   -0.8372 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2217   -0.6130   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.3107   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.9848    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.0270    1.3274 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9576   -0.1517    2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -0.1226    3.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7240    2.0124    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226    1.8626   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517    1.3618   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891    1.2805   -3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    2.3642   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -0.0078   -1.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6286   -0.4931   -2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -1.9273   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -2.3808   -0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6063   -3.7755   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -0.0052    0.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8953   -0.7480    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.4060    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    1.7979   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.7097    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.0678   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115    1.9782    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5122    2.4538   -2.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 88  1  0
 27 89  1  0
 27 90  1  0
 26 87  1  6
 25 85  1  0
 25 86  1  0
 24 83  1  0
 24 84  1  0
 23 82  1  6
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 13 66  1  0
 13 67  1  0
 12 64  1  0
 12 65  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
  9 59  1  0
  9 60  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  0
  7 56  1  0
  6 54  1  1
  4 53  1  0
  3 51  1  0
  3 52  1  0
  2 50  1  6
  1 47  1  0
  1 48  1  0
  1 49  1  0
 29 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 32 96  1  0
 38 97  1  0
 39 98  1  0
 40 99  1  0
 46100  1  0
M  END


  Mrv1533004241510232D          

 46 50  0  0  0  0            999 V2000
    0.4753    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    3.2306    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
    2.1005    0.3277    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  0  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  0  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
   -0.1203   -4.5637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -5.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -4.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -4.9510    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 33 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(=CCCC2(C)C)C1(C)CCC1(C)CCCC2C1=CCC(C)C2(C)CC1=CC(OS(O)(=O)=O)=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O8S2/c1-24-12-15-28-30(10-8-18-33(28,3)4)35(24,6)21-20-34(5)19-9-11-31-29(34)16-13-25(2)36(31,7)23-26-22-27(43-45(37,38)39)14-17-32(26)44-46(40,41)42/h10,14,16-17,22,24-25,28,31H,8-9,11-13,15,18-21,23H2,1-7H3,(H,37,38,39)(H,40,41,42)

> <INCHI_KEY>
IDKFTCRFJYOYKG-UHFFFAOYSA-N

> <FORMULA>
C36H54O8S2

> <MOLECULAR_WEIGHT>
678.94

> <EXACT_MASS>
678.326011047

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.10986309325833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
9.001756714333334

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6616491767595596

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.335056030866288

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
181.9372

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.887   2.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.352   3.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.672   4.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.137   5.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.281   4.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.961   2.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.105   1.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.570   2.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.890   3.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.746   4.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.736   5.730   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.321   6.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.496   2.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.921   0.612   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.506   0.912   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.990   1.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.300  -5.692   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.116  -6.998   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.655  -6.944   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       7.378  -5.584   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0       8.101  -4.225   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.737  -6.307   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.018  -4.862   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.393  -8.358   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.854  -8.411   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.498  -7.159   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0      -0.225  -8.519   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0      -0.948  -9.879   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.584  -7.796   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.135  -9.242   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   31   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
[4-(Sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonate	Generator
[4-(Sulphooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl)phenyl]oxidanesulphonate	Generator
[4-(Sulphooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₅₄O₈S₂

Average Mass

678.9400 Da

Monoisotopic Mass

678.32601 Da

IUPAC Name

[4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2C(=CCCC2(C)C)C1(C)CCC1(C)CCCC2C1=CCC(C)C2(C)CC1=CC(OS(O)(=O)=O)=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C36H54O8S2/c1-24-12-15-28-30(10-8-18-33(28,3)4)35(24,6)21-20-34(5)19-9-11-31-29(34)16-13-25(2)36(31,7)23-26-22-27(43-45(37,38)39)14-17-32(26)44-46(40,41)42/h10,14,16-17,22,24-25,28,31H,8-9,11-13,15,18-21,23H2,1-7H3,(H,37,38,39)(H,40,41,42)

InChI Key

IDKFTCRFJYOYKG-UHFFFAOYSA-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

Species Name	Source	Reference
Haliclona toxia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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
logP	2.52	ALOGPS
logP	9	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.94 m³·mol⁻¹	ChemAxon
Polarizability	75.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450814

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid (NP0224819)

MOL for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

3D MOL for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

3D SDF for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

3D-SDF for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

PDB for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

3D PDB for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

SMILES for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

INCHI for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

Structure for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)

3D Structure for NP0224819 ([4-(sulfooxy)-3-({1,2,5-trimethyl-5-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl}methyl)phenyl]oxidanesulfonic acid)