NP-MRD: Showing NP-Card for siphonodictyal B2 (NP0032844)

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Record Information

Version

2.0

Created at

2021-06-19 23:33:07 UTC

Updated at

2021-06-30 00:02:16 UTC

NP-MRD ID

NP0032844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

siphonodictyal B2

Provided By

JEOL Database JEOL Logo

Description

(6-{[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)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. siphonodictyal B2 is found in Aka coralliphagum. siphonodictyal B2 was first documented in 2007 (Grube, A., et al.). Based on a literature review very few articles have been published on (6-{[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101333D          

 60 62  0  0  0  0            999 V2000
    0.6069    1.5127   -2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.7412   -1.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7772    0.6425   -2.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7730   -0.4621   -3.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4406   -1.8254   -2.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462   -3.0540   -3.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9876   -3.0270   -4.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -3.0944   -3.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -4.3657   -2.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0614   -4.4019   -2.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1681   -3.2011   -1.2141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0254   -1.8131   -1.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1686   -1.6061   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.6243   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.7883    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.2517    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.9544    1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.9451    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    2.6665    2.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    2.2435    3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    3.2311    4.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    1.5483    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.8811    4.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    1.2106    4.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.5482    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.1114    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.4900    2.7339 S   0  0  1  0  0  6  0  0  0  0  0  0
   -2.4572   -2.5387    1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.6712    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -1.1412    3.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    1.4842   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    2.5657   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.1379   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.3821   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.4515   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.6027   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.4772   -3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.2147   -4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -1.9323   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.8528   -5.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.1382   -4.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.1003   -5.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -3.0167   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -2.2864   -4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -4.0352   -4.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -4.5047   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -5.2294   -3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -5.3207   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -4.4656   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.2833   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -3.2947   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -1.1938   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.9337   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.5359   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.7501    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.7235    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    2.3439    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    3.5429    4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.7572    4.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.2262    3.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  2  0  0  0  0
  6  5  1  0  0  0  0
 20 18  1  0  0  0  0
 12 11  1  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
 12 14  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  3  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  1  6  0  0  0
  2 14  1  0  0  0  0
  6  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
  2  1  1  0  0  0  0
 27 26  1  6  0  0  0
 15 16  1  0  0  0  0
 27 30  1  0  0  0  0
 10  9  1  0  0  0  0
 27 28  2  0  0  0  0
 16 25  2  0  0  0  0
 27 29  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  2  0  0  0  0
 25 22  1  0  0  0  0
 23 59  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
  5 39  1  1  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  3 35  1  0  0  0  0
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  2 34  1  1  0  0  0
 15 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  0  0  0  0
  7 40  1  0  0  0  0
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  8 43  1  0  0  0  0
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 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 30 60  1  0  0  0  0
 21 58  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.6069    1.5127   -2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.7412   -1.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7772    0.6425   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.4621   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.8254   -2.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462   -3.0540   -3.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9876   -3.0270   -4.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -3.0944   -3.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -4.3657   -2.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -4.4019   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.2011   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.8131   -1.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1686   -1.6061   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.6243   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.7883    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.2517    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.9544    1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.9451    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    2.6665    2.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    2.2435    3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    3.2311    4.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8433    1.8811    4.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4572   -2.5387    1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6338   -1.1412    3.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3169    2.5657   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.1379   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.3821   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.4515   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7685   -0.4772   -3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0900   -3.1382   -4.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.1003   -5.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5188   -4.0352   -4.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5301   -3.2947   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -1.1938   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.9337   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4984    2.3439    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    3.5429    4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.7572    4.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.2262    3.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  2  0
  6  5  1  0
 20 18  1  0
 12 11  1  0
 18 17  2  0
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 18 19  1  0
  5  4  1  0
 25 26  1  0
  4  3  1  0
 22 23  1  0
  3  2  1  0
  6  7  1  6
  2 14  1  0
  6  8  1  0
 12  5  1  0
 12 13  1  6
 14 15  2  0
  2  1  1  0
 27 26  1  6
 15 16  1  0
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 23 24  2  0
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  1 31  1  0
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 30 60  1  0
 21 58  1  0
M  END


  Mrv1652306202101333D          

 60 62  0  0  0  0            999 V2000
    0.6069    1.5127   -2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.7412   -1.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7772    0.6425   -2.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7730   -0.4621   -3.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4406   -1.8254   -2.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462   -3.0540   -3.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9876   -3.0270   -4.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -3.0944   -3.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -4.3657   -2.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0614   -4.4019   -2.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1681   -3.2011   -1.2141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0254   -1.8131   -1.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1686   -1.6061   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.6243   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.7883    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.2517    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.9544    1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.9451    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    2.6665    2.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    2.2435    3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    3.2311    4.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    1.5483    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.8811    4.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    1.2106    4.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.5482    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.1114    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.4900    2.7339 S   0  0  1  0  0  6  0  0  0  0  0  0
   -2.4572   -2.5387    1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.6712    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -1.1412    3.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    1.4842   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    2.5657   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.1379   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.3821   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.4515   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.6027   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.4772   -3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.2147   -4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -1.9323   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.8528   -5.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.1382   -4.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.1003   -5.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -3.0167   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -2.2864   -4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -4.0352   -4.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -4.5047   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -5.2294   -3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -5.3207   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -4.4656   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.2833   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -3.2947   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -1.1938   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.9337   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.5359   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.7501    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.7235    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    2.3439    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    3.5429    4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.7572    4.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.2262    3.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  2  0  0  0  0
  6  5  1  0  0  0  0
 20 18  1  0  0  0  0
 12 11  1  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
 12 14  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  3  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  1  6  0  0  0
  2 14  1  0  0  0  0
  6  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
  2  1  1  0  0  0  0
 27 26  1  6  0  0  0
 15 16  1  0  0  0  0
 27 30  1  0  0  0  0
 10  9  1  0  0  0  0
 27 28  2  0  0  0  0
 16 25  2  0  0  0  0
 27 29  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  2  0  0  0  0
 25 22  1  0  0  0  0
 23 59  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  1  0  0  0  0
 10 48  1  0  0  0  0
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  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
  5 39  1  1  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 34  1  1  0  0  0
 15 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 30 60  1  0  0  0  0
 21 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C2/[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])=C(O[S](=O)(=O)O[H])C(C([H])=O)=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h10-13,18,24-25H,5-9H2,1-4H3,(H,26,27,28)/b16-10+/t13-,18-,22+/m0/s1

> <INCHI_KEY>
MMPODADSKBDMPK-MDLVQSFPSA-N

> <FORMULA>
C22H30O7S

> <MOLECULAR_WEIGHT>
438.54

> <EXACT_MASS>
438.17122448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.859511438519334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6-{[(1E,2S,4aS,8aS)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
5.359999328666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.28295345557401

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9315193857725008

> <JCHEM_PKA_STRONGEST_BASIC>
-6.326096383668426

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
114.76349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[(1E,2S,4aS,8aS)-2,5,5,8a-tetramethyl-hexahydro-2H-naphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.6069    1.5127   -2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.7412   -1.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7772    0.6425   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.4621   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.8254   -2.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462   -3.0540   -3.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9876   -3.0270   -4.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -3.0944   -3.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -4.3657   -2.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -4.4019   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.2011   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.8131   -1.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1686   -1.6061   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.6243   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.7883    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.2517    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.9544    1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.9451    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    2.6665    2.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    2.2435    3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    3.2311    4.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    1.5483    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.8811    4.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    1.2106    4.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.5482    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.1114    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.4900    2.7339 S   0  0  1  0  0  6  0  0  0  0  0  0
   -2.4572   -2.5387    1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.6712    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -1.1412    3.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    1.4842   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    2.5657   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.1379   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.3821   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.4515   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.6027   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.4772   -3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.2147   -4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -1.9323   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.8528   -5.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.1382   -4.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.1003   -5.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -3.0167   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -2.2864   -4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -4.0352   -4.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -4.5047   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -5.2294   -3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -5.3207   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -4.4656   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.2833   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -3.2947   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -1.1938   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.9337   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.5359   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.7501    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.7235    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    2.3439    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    3.5429    4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.7572    4.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.2262    3.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  2  0
  6  5  1  0
 20 18  1  0
 12 11  1  0
 18 17  2  0
 17 16  1  0
 12 14  1  0
 18 19  1  0
  5  4  1  0
 25 26  1  0
  4  3  1  0
 22 23  1  0
  3  2  1  0
  6  7  1  6
  2 14  1  0
  6  8  1  0
 12  5  1  0
 12 13  1  6
 14 15  2  0
  2  1  1  0
 27 26  1  6
 15 16  1  0
 27 30  1  0
 10  9  1  0
 27 28  2  0
 16 25  2  0
 27 29  2  0
 10 11  1  0
 23 24  2  0
 25 22  1  0
 23 59  1  0
  9  6  1  0
 20 21  1  0
 10 48  1  0
 10 49  1  0
  9 46  1  0
  9 47  1  0
 11 50  1  0
 11 51  1  0
  5 39  1  1
  4 37  1  0
  4 38  1  0
  3 35  1  0
  3 36  1  0
  2 34  1  1
 15 55  1  0
 17 56  1  0
 19 57  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 30 60  1  0
 21 58  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       0.607   1.513  -2.159  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.473   0.741  -1.393  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.777   0.643  -2.188  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.773  -0.462  -3.240  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.441  -1.825  -2.598  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -3.054  -3.531  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.988  -3.027  -4.871  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.257  -3.094  -3.883  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.440  -4.366  -2.769  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.061  -4.402  -2.130  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.168  -3.201  -1.214  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.025  -1.813  -1.903  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.169  -1.606  -2.867  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.007  -0.624  -0.880  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.407  -0.788   0.402  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.429   0.252   1.440  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.620   0.954   1.661  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.653   1.945   2.635  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.787   2.667   2.889  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.520   2.244   3.394  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.616   3.231   4.338  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.671   1.548   3.192  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.843   1.881   4.032  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.874   1.211   4.018  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.714   0.548   2.209  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.884  -0.111   1.924  0.00  0.00           O+0
HETATM   27  S   UNK     0      -2.220  -1.490   2.734  0.00  0.00           S+0
HETATM   28  O   UNK     0      -2.457  -2.539   1.765  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.262  -1.671   3.806  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.634  -1.141   3.429  0.00  0.00           O+0
HETATM   31  H   UNK     0       1.567   1.484  -1.633  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.317   2.566  -2.254  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.759   1.138  -3.173  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.718   1.382  -0.537  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.602   0.452  -1.488  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.003   1.603  -2.668  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.769  -0.477  -3.693  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.075  -0.215  -4.044  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.160  -1.932  -1.767  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.313  -3.853  -5.516  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.090  -3.138  -4.756  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.175  -2.100  -5.423  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.878  -3.017  -2.984  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.543  -2.286  -4.563  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.519  -4.035  -4.382  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.186  -4.505  -1.973  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.548  -5.229  -3.438  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.032  -5.321  -1.538  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.713  -4.466  -2.901  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.181  -3.283  -0.798  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.530  -3.295  -0.371  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.037  -1.194  -2.338  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.937  -0.934  -3.694  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.523  -2.536  -3.316  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.749  -1.750   0.776  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.500   0.724   1.067  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.498   2.344   2.307  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.545   3.543   4.290  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.753   2.757   4.696  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.554  -0.226   3.806  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3   14    1   34                                             
CONECT    3    4    2   35   36                                             
CONECT    4    5    3   37   38                                             
CONECT    5    6    4   12   39                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   40   41   42                                             
CONECT    8    6   43   44   45                                             
CONECT    9   10    6   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   11   14    5   13                                             
CONECT   13   12   52   53   54                                             
CONECT   14   12    2   15                                                  
CONECT   15   14   16   55                                                  
CONECT   16   17   15   25                                                  
CONECT   17   18   16   56                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   57                                                       
CONECT   20   22   18   21                                                  
CONECT   21   20   58                                                       
CONECT   22   20   23   25                                                  
CONECT   23   22   24   59                                                  
CONECT   24   23                                                            
CONECT   25   26   16   22                                                  
CONECT   26   25   27                                                       
CONECT   27   26   30   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   60                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   30                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    0.6069    1.5127   -2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.7412   -1.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7772    0.6425   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.4621   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.8254   -2.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462   -3.0540   -3.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9876   -3.0270   -4.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -3.0944   -3.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -4.3657   -2.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -4.4019   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.2011   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.8131   -1.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1686   -1.6061   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.6243   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.7883    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    0.2517    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.9544    1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.9451    2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    2.6665    2.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    2.2435    3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    3.2311    4.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    1.5483    3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.8811    4.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    1.2106    4.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.5482    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.1114    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.4900    2.7339 S   0  0  1  0  0  6  0  0  0  0  0  0
   -2.4572   -2.5387    1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.6712    3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -1.1412    3.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    1.4842   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    2.5657   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.1379   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.3821   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.4515   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.6027   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.4772   -3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.2147   -4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -1.9323   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.8528   -5.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.1382   -4.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.1003   -5.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -3.0167   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -2.2864   -4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -4.0352   -4.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -4.5047   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -5.2294   -3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -5.3207   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -4.4656   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.2833   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -3.2947   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -1.1938   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.9337   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.5359   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.7501    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.7235    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    2.3439    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    3.5429    4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.7572    4.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.2262    3.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  2  0
  6  5  1  0
 20 18  1  0
 12 11  1  0
 18 17  2  0
 17 16  1  0
 12 14  1  0
 18 19  1  0
  5  4  1  0
 25 26  1  0
  4  3  1  0
 22 23  1  0
  3  2  1  0
  6  7  1  6
  2 14  1  0
  6  8  1  0
 12  5  1  0
 12 13  1  6
 14 15  2  0
  2  1  1  0
 27 26  1  6
 15 16  1  0
 27 30  1  0
 10  9  1  0
 27 28  2  0
 16 25  2  0
 27 29  2  0
 10 11  1  0
 23 24  2  0
 25 22  1  0
 23 59  1  0
  9  6  1  0
 20 21  1  0
 10 48  1  0
 10 49  1  0
  9 46  1  0
  9 47  1  0
 11 50  1  0
 11 51  1  0
  5 39  1  1
  4 37  1  0
  4 38  1  0
  3 35  1  0
  3 36  1  0
  2 34  1  1
 15 55  1  0
 17 56  1  0
 19 57  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 30 60  1  0
 21 58  1  0
M  END

View in JSmol

Synonyms

Value	Source
(6-{[(2S,4as,8as)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonate	Generator
(6-{[(2S,4as,8as)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulphonate	Generator
(6-{[(2S,4as,8as)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₂H₃₀O₇S

Average Mass

438.5400 Da

Monoisotopic Mass

438.17122 Da

IUPAC Name

(6-{[(1E,2S,4aS,8aS)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid

Traditional Name

(6-{[(1E,2S,4aS,8aS)-2,5,5,8a-tetramethyl-hexahydro-2H-naphthalen-1-ylidene]methyl}-2-formyl-3,4-dihydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C([H])=C2/[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])=C(O[S](=O)(=O)O[H])C(C([H])=O)=C1O[H]

InChI Identifier

InChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h10-13,18,24-25H,5-9H2,1-4H3,(H,26,27,28)/b16-10+/t13-,18-,22+/m0/s1

InChI Key

MMPODADSKBDMPK-MDLVQSFPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Siphonodictyon coralliphagum	JEOL database	Grube, A., et al, J. Nat. Prod. 70, 504 (2007)

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
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
Catechol
Phenoxy compound
Aryl-aldehyde
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Vinylogous acid
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	2.23	ALOGPS
logP	5.36	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.76 m³·mol⁻¹	ChemAxon
Polarizability	44.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

17343783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16216147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Grube, A., et al. (2007). Grube, A., et al, J. Nat. Prod. 70, 504 (2007) . J. Nat. Prod..

Showing NP-Card for siphonodictyal B2 (NP0032844)

MOL for NP0032844 (siphonodictyal B2)

3D MOL for NP0032844 (siphonodictyal B2)

3D SDF for NP0032844 (siphonodictyal B2)

3D-SDF for NP0032844 (siphonodictyal B2)

PDB for NP0032844 (siphonodictyal B2)

3D PDB for NP0032844 (siphonodictyal B2)

SMILES for NP0032844 (siphonodictyal B2)

INCHI for NP0032844 (siphonodictyal B2)

Structure for NP0032844 (siphonodictyal B2)

3D Structure for NP0032844 (siphonodictyal B2)