NP-MRD: Showing NP-Card for psidial C (NP0039105)

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Record Information

Version

2.0

Created at

2021-06-20 21:37:41 UTC

Updated at

2021-06-30 00:12:15 UTC

NP-MRD ID

NP0039105

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psidial C

Provided By

JEOL Database JEOL Logo

Description

Psidial C belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. psidial C is found in Psidium guajava L. psidial C was first documented in 2010 (Fu, H.-Z., T., et al.). Based on a literature review very few articles have been published on Psidial C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123373D          

 72 75  0  0  0  0            999 V2000
    1.3331   -4.1834    3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -2.8150    2.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1657   -2.2001    2.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3197   -0.7715    2.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3161   -0.6559    0.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351    0.8768    0.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6264    1.2094   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.7207   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.0632   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    1.8993   -3.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    2.3896   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    2.0484   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.6296    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.9249    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    3.5773    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    3.6005    2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.9335    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    5.5486    3.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6676    3.6503    3.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    1.7640    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.1648    2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.0579    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.0798    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -0.1574    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -1.3804    0.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8135   -1.5465   -1.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7477   -2.5785   -1.9533 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4827   -3.9714   -1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9339   -4.8178   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2913   -4.6325    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3919    1.3408    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.0565   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9943    3.0315   -3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0107    3.4211    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    5.3546    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    4.5237    3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365    1.7354    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -0.4203    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.2727    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    0.3515   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.1396    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -0.6049   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -1.8343   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.2720   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5848   -3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -4.3087   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -3.8684   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -5.6231   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -4.8447   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -4.2213   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -5.9812   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -5.2731   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -6.4857   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -4.8682    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 13 24  2  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  2  0  0  0  0
  2 36  1  0  0  0  0
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 13  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  2  0  0  0  0
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 36 35  2  0  0  0  0
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  8  9  1  0  0  0  0
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 21 24  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  2  0  0  0  0
 31 33  1  0  0  0  0
  4  3  1  0  0  0  0
 31 34  1  1  0  0  0
 10 11  1  0  0  0  0
 26 27  1  6  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  2  0  0  0  0
  5 45  1  6  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  3 41  1  0  0  0  0
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  2 40  1  1  0  0  0
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  6 46  1  1  0  0  0
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 10 49  1  0  0  0  0
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 12 51  1  0  0  0  0
 15 52  1  0  0  0  0
 20 54  1  0  0  0  0
 35 72  1  0  0  0  0
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 29 63  1  0  0  0  0
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 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.3331   -4.1834    3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -2.8150    2.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
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 30 64  1  6
 29 62  1  0
 29 63  1  0
 28 60  1  0
 28 61  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306202123373D          

 72 75  0  0  0  0            999 V2000
    1.3331   -4.1834    3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -2.8150    2.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1657   -2.2001    2.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3197   -0.7715    2.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3161   -0.6559    0.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351    0.8768    0.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6264    1.2094   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.7207   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.0632   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    1.8993   -3.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    2.3896   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    2.0484   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.6296    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.9249    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    3.5773    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    3.6005    2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.9335    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    5.5486    3.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    3.0183    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    3.6503    3.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    1.7640    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.1648    2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.0579    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.0798    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -0.1574    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -1.3804    0.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2678   -0.5661    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -1.5465   -1.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7477   -2.5785   -1.9533 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4827   -3.9714   -1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5322   -5.0389   -1.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9339   -4.8178   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   -5.1216   -3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -6.3379   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -3.9013    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -2.7823    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -4.6325    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -4.0793    4.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -4.8797    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -2.1934    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -2.8013    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -2.1924    3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.1466    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -0.3973    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.2344    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.3408    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.0565   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.6722   -3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    2.1616   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    3.0315   -3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.4255   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    3.4211    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    5.3546    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    4.5237    3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365    1.7354    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -0.4203    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.2727    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    0.3515   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.1396    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -0.6049   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -1.8343   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.2720   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5848   -3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -4.3087   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -3.8684   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -5.6231   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -4.8447   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -4.2213   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -5.9812   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -5.2731   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -6.4857   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -4.8682    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 13 24  2  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  2  0  0  0  0
  2 36  1  0  0  0  0
 17 53  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
 13  6  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 22 55  1  0  0  0  0
 26 36  1  0  0  0  0
  5  6  1  0  0  0  0
 16 19  1  0  0  0  0
  6  7  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  2  0  0  0  0
 19 21  2  0  0  0  0
 26 28  1  0  0  0  0
 36 35  2  0  0  0  0
 35 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
  8  9  1  0  0  0  0
 30 31  1  0  0  0  0
 21 24  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  2  0  0  0  0
 31 33  1  0  0  0  0
  4  3  1  0  0  0  0
 31 34  1  1  0  0  0
 10 11  1  0  0  0  0
 26 27  1  6  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  2  0  0  0  0
  5 45  1  6  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 40  1  1  0  0  0
 25 56  1  0  0  0  0
  6 46  1  1  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 15 52  1  0  0  0  0
 20 54  1  0  0  0  0
 35 72  1  0  0  0  0
 30 64  1  6  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C(O[H])=C(C(O[H])=C1C([H])=O)[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C2=C([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O6/c1-17-10-11-22(30(4)13-12-19(14-23(17)30)29(2,3)36)24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35/h5-9,14-17,19,22,24,33-36H,10-13H2,1-4H3/t17-,19-,22+,24-,30+/m1/s1

> <INCHI_KEY>
WVTHDNLPAQSIKW-NWZCAPDESA-N

> <FORMULA>
C30H36O6

> <MOLECULAR_WEIGHT>
492.612

> <EXACT_MASS>
492.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.25114069711648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(S)-[(1S,4R,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl](phenyl)methyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
7.874317775

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.602395845551184

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.525509610817927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9738812789506633

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
142.43290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(S)-[(1S,4R,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl](phenyl)methyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.3331   -4.1834    3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -2.8150    2.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1657   -2.2001    2.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -0.7715    2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -0.6559    0.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351    0.8768    0.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6264    1.2094   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.7207   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.0632   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    1.8993   -3.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    2.3896   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    2.0484   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.6296    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.9249    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    3.5773    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    3.6005    2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.9335    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    5.5486    3.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    3.0183    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    3.6503    3.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    1.7640    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.1648    2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.0579    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.0798    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -0.1574    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -1.3804    0.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2678   -0.5661    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -1.5465   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -2.5785   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -3.9714   -1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5322   -5.0389   -1.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9339   -4.8178   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   -5.1216   -3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -6.3379   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -3.9013    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -2.7823    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -4.6325    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -4.0793    4.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -4.8797    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -2.1934    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -2.8013    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -2.1924    3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.1466    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -0.3973    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.2344    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.3408    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.0565   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.6722   -3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    2.1616   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    3.0315   -3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.4255   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    3.4211    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    5.3546    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    4.5237    3.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365    1.7354    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -0.4203    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.2727    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    0.3515   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.1396    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -0.6049   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -1.8343   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.2720   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5848   -3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -4.3087   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -3.8684   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -5.6231   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -4.8447   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -4.2213   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -5.9812   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -5.2731   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -6.4857   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -4.8682    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0
 14 16  2  0
 14 15  1  0
 13 24  2  0
 16 17  1  0
  3  2  1  0
 17 18  2  0
  2 36  1  0
 17 53  1  0
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  5  4  1  0
 21 22  1  0
 13  6  1  0
 22 23  2  0
 24 25  1  0
 22 55  1  0
 26 36  1  0
  5  6  1  0
 16 19  1  0
  6  7  1  0
  5 26  1  0
  7  8  2  0
 19 21  2  0
 26 28  1  0
 36 35  2  0
 35 30  1  0
 30 29  1  0
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  8  9  1  0
 30 31  1  0
 21 24  1  0
 31 32  1  0
  9 10  2  0
 31 33  1  0
  4  3  1  0
 31 34  1  1
 10 11  1  0
 26 27  1  6
 13 14  1  0
  2  1  1  0
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  5 45  1  6
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  3 41  1  0
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  2 40  1  1
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 33 68  1  0
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 27 58  1  0
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  1 37  1  0
  1 38  1  0
  1 39  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       1.333  -4.183   3.056  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.142  -2.815   2.386  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.166  -2.200   2.873  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320  -0.772   2.375  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.316  -0.656   0.822  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.535   0.877   0.436  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.626   1.209  -1.055  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.670   0.721  -1.857  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.758   1.063  -3.208  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.805   1.899  -3.782  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.242   2.390  -3.007  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.332   2.048  -1.656  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.671   1.630   1.187  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.448   2.925   1.708  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.263   3.577   1.486  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.426   3.600   2.459  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.121   4.934   3.021  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.976   5.549   3.655  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.682   3.018   2.660  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.668   3.650   3.378  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.954   1.764   2.112  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.290   1.165   2.317  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.555   0.058   1.852  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.958   1.080   1.383  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.221  -0.157   0.850  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.979  -1.380   0.213  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.268  -0.566   0.479  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.814  -1.547  -1.328  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.748  -2.579  -1.953  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.483  -3.971  -1.378  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.532  -5.039  -1.843  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.934  -4.818  -1.261  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.623  -5.122  -3.372  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.104  -6.338  -1.392  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.347  -3.901   0.127  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.166  -2.782   0.860  0.00  0.00           C+0
HETATM   37  H   UNK     0       2.291  -4.633   2.773  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.337  -4.079   4.147  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.529  -4.880   2.794  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.974  -2.193   2.742  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.022  -2.801   2.541  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.192  -2.192   3.970  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.475  -0.147   2.800  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.256  -0.397   2.797  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.174  -1.234   0.457  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.392   1.341   0.799  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.423   0.057  -1.442  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.574   0.672  -3.811  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.875   2.162  -4.834  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.994   3.031  -3.458  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.178   2.426  -1.086  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.011   3.421   0.559  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.116   5.355   2.857  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.326   4.524   3.686  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.037   1.735   2.893  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.143  -0.420   1.081  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.365  -0.273   1.529  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.298   0.352  -0.116  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.167  -1.140   0.224  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.014  -0.605  -1.843  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.219  -1.834  -1.566  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.788  -2.272  -1.801  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.579  -2.585  -3.037  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.500  -4.309  -1.740  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.371  -3.868  -1.583  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.610  -5.623  -1.573  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.924  -4.845  -0.166  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.066  -4.221  -3.809  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.231  -5.981  -3.679  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.632  -5.273  -3.813  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.202  -6.486  -1.725  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.428  -4.868   0.619  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3   36    1   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    5    3   43   44                                             
CONECT    5    4    6   26   45                                             
CONECT    6   13    5    7   46                                             
CONECT    7   12    6    8                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12   50                                                  
CONECT   12    7   11   51                                                  
CONECT   13   24    6   14                                                  
CONECT   14   16   15   13                                                  
CONECT   15   14   52                                                       
CONECT   16   14   17   19                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17                                                            
CONECT   19   20   16   21                                                  
CONECT   20   19   54                                                       
CONECT   21   22   19   24                                                  
CONECT   22   21   23   55                                                  
CONECT   23   22                                                            
CONECT   24   13   25   21                                                  
CONECT   25   24   56                                                       
CONECT   26   36    5   28   27                                             
CONECT   27   26   57   58   59                                             
CONECT   28   26   29   60   61                                             
CONECT   29   30   28   62   63                                             
CONECT   30   35   29   31   64                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   65   66   67                                             
CONECT   33   31   68   69   70                                             
CONECT   34   31   71                                                       
CONECT   35   36   30   72                                                  
CONECT   36    2   26   35                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
    1.3331   -4.1834    3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -2.8150    2.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1657   -2.2001    2.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -0.7715    2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -0.6559    0.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351    0.8768    0.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6264    1.2094   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.7207   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.0632   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    1.8993   -3.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    2.3896   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    2.0484   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.6296    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.9249    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    3.5773    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    3.6005    2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.9335    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    5.5486    3.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    3.0183    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    3.6503    3.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    1.7640    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.1648    2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.0579    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.0798    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9790   -1.3804    0.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2678   -0.5661    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -1.5465   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -2.5785   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -3.9714   -1.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5322   -5.0389   -1.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9339   -4.8178   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   -5.1216   -3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -6.3379   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -3.9013    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -2.7823    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -4.6325    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -4.0793    4.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -4.8797    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -2.1934    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -2.8013    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -2.1924    3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.1466    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -0.3973    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.2344    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.3408    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.0565   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.6722   -3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    2.1616   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    3.0315   -3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.4255   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0365    1.7354    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -0.4203    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.2727    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    0.3515   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.1396    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -0.6049   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -1.8343   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.2720   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5848   -3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -4.3087   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -3.8684   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -5.6231   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -4.8447   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -4.2213   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -5.9812   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -5.2731   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -6.4857   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -4.8682    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0
 14 16  2  0
 14 15  1  0
 13 24  2  0
 16 17  1  0
  3  2  1  0
 17 18  2  0
  2 36  1  0
 17 53  1  0
 19 20  1  0
  5  4  1  0
 21 22  1  0
 13  6  1  0
 22 23  2  0
 24 25  1  0
 22 55  1  0
 26 36  1  0
  5  6  1  0
 16 19  1  0
  6  7  1  0
  5 26  1  0
  7  8  2  0
 19 21  2  0
 26 28  1  0
 36 35  2  0
 35 30  1  0
 30 29  1  0
 29 28  1  0
  8  9  1  0
 30 31  1  0
 21 24  1  0
 31 32  1  0
  9 10  2  0
 31 33  1  0
  4  3  1  0
 31 34  1  1
 10 11  1  0
 26 27  1  6
 13 14  1  0
  2  1  1  0
 11 12  2  0
  5 45  1  6
  4 43  1  0
  4 44  1  0
  3 41  1  0
  3 42  1  0
  2 40  1  1
 25 56  1  0
  6 46  1  1
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 15 52  1  0
 20 54  1  0
 35 72  1  0
 30 64  1  6
 29 62  1  0
 29 63  1  0
 28 60  1  0
 28 61  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₆

Average Mass

492.6120 Da

Monoisotopic Mass

492.25119 Da

IUPAC Name

5-[(S)-[(1S,4R,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl](phenyl)methyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

Traditional Name

5-[(S)-[(1S,4R,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl](phenyl)methyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=O)C(O[H])=C(C(O[H])=C1C([H])=O)[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C2=C([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O6/c1-17-10-11-22(30(4)13-12-19(14-23(17)30)29(2,3)36)24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35/h5-9,14-17,19,22,24,33-36H,10-13H2,1-4H3/t17-,19-,22+,24-,30+/m1/s1

InChI Key

WVTHDNLPAQSIKW-NWZCAPDESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Psidium guajava	JEOL database	Fu, H.-Z., T., et al, Org. Lett. 12, 656 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Diphenylmethane
Acylphloroglucinol derivative
Benzenetriol
Hydroxybenzaldehyde
Phloroglucinol derivative
Benzaldehyde
Benzoyl
Aryl-aldehyde
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Vinylogous acid
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aldehyde
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	5.29	ALOGPS
logP	7.87	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.43 m³·mol⁻¹	ChemAxon
Polarizability	54.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

45104961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fu, H.-Z., T., et al. (2010). Fu, H.-Z., T., et al, Org. Lett. 12, 656 (2010). Org. Lett..

Showing NP-Card for psidial C (NP0039105)

MOL for NP0039105 (psidial C)

3D MOL for NP0039105 (psidial C)

3D SDF for NP0039105 (psidial C)

3D-SDF for NP0039105 (psidial C)

PDB for NP0039105 (psidial C)

3D PDB for NP0039105 (psidial C)

SMILES for NP0039105 (psidial C)

INCHI for NP0039105 (psidial C)

Structure for NP0039105 (psidial C)

3D Structure for NP0039105 (psidial C)