NP-MRD: Showing NP-Card for pancherin A (NP0030232)

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Record Information

Version

2.0

Created at

2021-06-19 21:38:26 UTC

Updated at

2021-06-29 23:58:04 UTC

NP-MRD ID

NP0030232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pancherin A

Provided By

JEOL Database JEOL Logo

Description

(2R,3R,4S,5R)-3,5-dihydroxy-2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-4-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. pancherin A is found in Pittosporum pancheri. pancherin A was first documented in 2007 (Eparvier, V., et al.). Based on a literature review very few articles have been published on (2R,3R,4S,5R)-3,5-dihydroxy-2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-4-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123383D          

 71 71  0  0  0  0            999 V2000
    2.0628   -5.1424    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -4.7569    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -3.5200    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -3.2824    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -2.3255    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -2.3065    2.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -1.2492    1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.0210    1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9630    0.7187    2.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0709    0.1289    3.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    2.1801    2.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2971    2.8455    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2552    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7853    2.9670   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    4.2996   -0.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0624    4.2926   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    4.6257   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    5.0686    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    4.5825   -2.3119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8510    3.1731   -2.6389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3894    2.4360   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.2269   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.3810   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.6405    0.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4226   -0.6617   -0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1274   -1.1668    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -2.0665    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -2.7059    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -2.4954    3.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.8216    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4255    0.2077   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -5.9168    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1875   -5.5996    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -2.6826    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -4.2198    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -2.7561    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -0.2838    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    0.6746    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.8107    3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    2.7165    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    2.2591    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.2433    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    4.8450   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    4.8135    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    3.9796   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    4.4402    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    5.0146    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    6.1048    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    5.2066   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    5.0547   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    3.2730   -3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    2.6081   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    2.9637   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.9679   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -0.3592   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.1559   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.3689    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.4654    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -0.4935   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.4270   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -0.7472    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -2.5599    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -3.7817    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -2.2906    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -2.2403    4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -3.5781    3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -2.0130    3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.8401    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.8563   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  2  0  0  0  0
 16 17  2  0  0  0  0
  3  2  2  0  0  0  0
 17 19  1  0  0  0  0
  5  7  1  0  0  0  0
 19 20  1  0  0  0  0
  3  5  1  0  0  0  0
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 13 30  1  0  0  0  0
 22 24  1  0  0  0  0
 30  8  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
 26 27  2  3  0  0  0
 11 12  1  0  0  0  0
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  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  0  0  0  0
  2 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
 13 44  1  6  0  0  0
  9 40  1  1  0  0  0
 10 41  1  0  0  0  0
  8 39  1  6  0  0  0
 30 70  1  1  0  0  0
 31 71  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
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 19 51  1  0  0  0  0
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 21 55  1  0  0  0  0
 24 59  1  0  0  0  0
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 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
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 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END

     RDKit          3D

 71 71  0  0  0  0  0  0  0  0999 V2000
    2.0628   -5.1424    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -4.7569    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -3.5200    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -3.2824    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -2.3255    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -2.3065    2.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -1.2492    1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.0210    1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9630    0.7187    2.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0709    0.1289    3.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    2.1801    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    2.8455    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3084    4.2996   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    4.2926   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    4.6257   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    5.0686    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    4.5825   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    3.1731   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    2.4360   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.2269   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.3810   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4226   -0.6617   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -1.1668    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -2.0665    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2099    4.8135    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    3.9796   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    4.4402    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7668    0.8563   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 58  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END


  Mrv1652306192123383D          

 71 71  0  0  0  0            999 V2000
    2.0628   -5.1424    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -4.7569    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -3.5200    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -3.2824    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -2.3255    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -2.3065    2.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -1.2492    1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.0210    1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9630    0.7187    2.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0709    0.1289    3.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    2.1801    2.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2971    2.8455    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2552    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7853    2.9670   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    4.2996   -0.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0624    4.2926   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    4.6257   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    5.0686    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    4.5825   -2.3119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8510    3.1731   -2.6389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3894    2.4360   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.2269   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.3810   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.6405    0.2610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4226   -0.6617   -0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1274   -1.1668    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -2.0665    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -2.7059    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -2.4954    3.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.8216    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4255    0.2077   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -5.9168    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -5.5535    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -4.3143    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -5.5996    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -2.6826    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -4.2198    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -2.7561    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -0.2838    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    0.6746    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.8107    3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    2.7165    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    2.2591    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.2433    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    4.8450   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    4.8135    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    3.9796   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    4.4402    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    5.0146    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    6.1048    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    5.2066   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    5.0547   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    3.2730   -3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    2.6081   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    2.9637   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.9679   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -0.3592   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.1559   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.3689    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.4654    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -0.4935   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.4270   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -0.7472    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -2.5599    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -3.7817    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -2.2906    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -2.2403    4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -3.5781    3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -2.0130    3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.8401    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.8563   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  2  0  0  0  0
 16 17  2  0  0  0  0
  3  2  2  0  0  0  0
 17 19  1  0  0  0  0
  5  7  1  0  0  0  0
 19 20  1  0  0  0  0
  3  5  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 30  1  0  0  0  0
 22 24  1  0  0  0  0
 30  8  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
 25 26  1  0  0  0  0
  9 11  1  0  0  0  0
 26 27  2  3  0  0  0
 11 12  1  0  0  0  0
 27 28  1  0  0  0  0
 12 13  1  0  0  0  0
 27 29  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  0  0  0  0
  2 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
 13 44  1  6  0  0  0
  9 40  1  1  0  0  0
 10 41  1  0  0  0  0
  8 39  1  6  0  0  0
 30 70  1  1  0  0  0
 31 71  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O6/c1-7-20(6)24(28)31-23-21(26)16-30-25(22(23)27)29-15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h7,10,12,14,21-23,25-27H,8-9,11,13,15-16H2,1-6H3/b18-12+,19-14+,20-7-/t21-,22-,23+,25-/m1/s1

> <INCHI_KEY>
NPHCDNCRMLQFFQ-GCLGQBRVSA-N

> <FORMULA>
C25H40O6

> <MOLECULAR_WEIGHT>
436.589

> <EXACT_MASS>
436.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.384333083550516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-3,5-dihydroxy-2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.234534102000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.446815635314799

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.295598737076318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5416440553863078

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
125.26530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-3,5-dihydroxy-2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 71  0  0  0  0  0  0  0  0999 V2000
    2.0628   -5.1424    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -4.7569    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -3.5200    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -3.2824    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -2.3255    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -2.3065    2.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -1.2492    1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.0210    1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9630    0.7187    2.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0709    0.1289    3.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    2.1801    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    2.8455    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2552    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7853    2.9670   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    4.2996   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    4.2926   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    4.6257   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    5.0686    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    4.5825   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    3.1731   -2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    2.4360   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.2269   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.3810   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.6405    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.6617   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -1.1668    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652   -2.0665    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -2.7059    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -2.4954    3.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.8216    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4255    0.2077   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -5.9168    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -5.5535    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -4.3143    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -5.5996    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -2.6826    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -4.2198    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -2.7561    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -0.2838    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    0.6746    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.8107    3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    2.7165    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    2.2591    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.2433    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    4.8450   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    4.8135    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    3.9796   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    4.4402    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    5.0146    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    6.1048    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    5.2066   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    5.0547   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    3.2730   -3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    2.6081   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    2.9637   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.9679   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -0.3592   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.1559   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.3689    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.4654    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -0.4935   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.4270   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -0.7472    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -2.5599    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -3.7817    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -2.2906    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -2.2403    4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -3.5781    3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -2.0130    3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.8401    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.8563   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 30 31  1  0
  3  4  1  0
 14 15  1  0
  2  1  1  0
 15 16  1  0
  5  6  2  0
 16 17  2  0
  3  2  2  0
 17 19  1  0
  5  7  1  0
 19 20  1  0
  3  5  1  0
 20 21  1  0
 21 22  2  0
 13 30  1  0
 22 24  1  0
 30  8  1  0
 24 25  1  0
  8  9  1  0
 25 26  1  0
  9 11  1  0
 26 27  2  3
 11 12  1  0
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 12 13  1  0
 27 29  1  0
 22 23  1  0
  9 10  1  0
 17 18  1  0
 13 14  1  0
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  1 33  1  0
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  4 38  1  0
 13 44  1  6
  9 40  1  1
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  8 39  1  6
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 16 47  1  0
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 23 56  1  0
 23 57  1  0
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 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.063  -5.142   1.632  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.498  -4.757   1.813  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.010  -3.520   1.970  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.486  -3.282   2.104  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.130  -2.325   2.076  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.029  -2.307   2.605  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.746  -1.249   1.538  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.970  -0.021   1.443  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.963   0.719   2.796  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.071   0.129   3.748  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.539   2.180   2.627  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.297   2.845   1.621  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.079   2.255   0.344  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.785   2.967  -0.682  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.308   4.300  -0.852  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.062   4.293  -1.686  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.811   4.626  -1.309  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.419   5.069   0.076  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.330   4.582  -2.312  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.851   3.173  -2.639  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.389   2.436  -1.441  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.011   1.227  -0.978  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.069   0.381  -1.599  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.665   0.641   0.261  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.423  -0.662  -0.020  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.127  -1.167   1.210  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.665  -2.067   2.100  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.304  -2.706   2.048  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.508  -2.495   3.272  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.633   0.822   0.345  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.426   0.208  -0.939  0.00  0.00           O+0
HETATM   32  H   UNK     0       1.991  -5.917   0.861  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.663  -5.553   2.564  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.430  -4.314   1.305  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.188  -5.600   1.785  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.699  -2.683   2.995  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.044  -4.220   2.201  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.874  -2.756   1.226  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.949  -0.284   1.139  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.970   0.675   3.227  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.918  -0.811   3.512  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.686   2.716   3.571  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.468   2.259   2.398  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.010   2.243   0.097  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.080   4.845  -1.407  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.210   4.814   0.108  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.228   3.980  -2.716  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.388   4.440   0.465  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.236   5.015   0.798  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.067   6.105   0.051  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.159   5.207  -1.954  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.002   5.055  -3.247  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.671   3.273  -3.361  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.069   2.608  -3.154  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.187   2.964  -0.917  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.803   0.968  -2.155  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.372  -0.359  -2.274  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.625  -0.156  -0.824  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.354   1.369   0.708  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.886   0.465   1.015  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.177  -0.494  -0.800  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.750  -1.427  -0.423  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.122  -0.747   1.360  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.785  -2.560   3.001  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.400  -3.782   1.869  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.661  -2.291   1.268  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.009  -2.240   4.212  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.670  -3.578   3.245  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.491  -2.013   3.275  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.719   0.840   0.503  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.767   0.856  -1.587  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   35                                                  
CONECT    3    4    2    5                                                  
CONECT    4    3   36   37   38                                             
CONECT    5    6    7    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   30    9   39                                             
CONECT    9    8   11   10   40                                             
CONECT   10    9   41                                                       
CONECT   11    9   12   42   43                                             
CONECT   12   11   13                                                       
CONECT   13   30   12   14   44                                             
CONECT   14   15   13                                                       
CONECT   15   14   16   45   46                                             
CONECT   16   15   17   47                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   48   49   50                                             
CONECT   19   17   20   51   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   20   22   55                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   56   57   58                                             
CONECT   24   22   25   59   60                                             
CONECT   25   24   26   61   62                                             
CONECT   26   25   27   63                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   64   65   66                                             
CONECT   29   27   67   68   69                                             
CONECT   30   31   13    8   70                                             
CONECT   31   30   71                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END

RDKit          3D

71 71  0  0  0  0  0  0  0  0999 V2000
    2.0628   -5.1424    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -4.7569    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -3.5200    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -3.2824    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -2.3255    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -2.3065    2.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -1.2492    1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -0.0210    1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9630    0.7187    2.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0709    0.1289    3.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    2.1801    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    2.8455    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2552    0.3439 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7853    2.9670   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    4.2996   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    4.2926   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    4.6257   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3894    2.4360   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.2269   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.3810   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.6405    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.6617   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6328    0.8216    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6861    2.7165    3.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3880    4.4402    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    5.0146    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7189    0.8401    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.8563   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
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  3  4  1  0
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  2  1  1  0
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  5  6  2  0
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  3  2  2  0
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 30  8  1  0
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  8  9  1  0
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 13 44  1  6
  9 40  1  1
 10 41  1  0
  8 39  1  6
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 15 45  1  0
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 16 47  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
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 23 58  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S,5R)-3,5-Dihydroxy-2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-4-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₅H₄₀O₆

Average Mass

436.5890 Da

Monoisotopic Mass

436.28249 Da

IUPAC Name

(2R,3R,4S,5R)-3,5-dihydroxy-2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(2R,3R,4S,5R)-3,5-dihydroxy-2-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}oxan-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C25H40O6/c1-7-20(6)24(28)31-23-21(26)16-30-25(22(23)27)29-15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h7,10,12,14,21-23,25-27H,8-9,11,13,15-16H2,1-6H3/b18-12+,19-14+,20-7-/t21-,22-,23+,25-/m1/s1

InChI Key

NPHCDNCRMLQFFQ-GCLGQBRVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, .300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, .300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Pittosporum pancheri	JEOL database	Eparvier, V., et al, Phytochemistry 68, 604 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Monosaccharide
Oxane
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.09	ALOGPS
logP	5.23	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	125.27 m³·mol⁻¹	ChemAxon
Polarizability	49.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

17270101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16112770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Eparvier, V., et al. (2007). Eparvier, V., et al, Phytochemistry 68, 604 (2007). Phytochem..

Showing NP-Card for pancherin A (NP0030232)

MOL for NP0030232 (pancherin A)

3D MOL for NP0030232 (pancherin A)

3D SDF for NP0030232 (pancherin A)

3D-SDF for NP0030232 (pancherin A)

PDB for NP0030232 (pancherin A)

3D PDB for NP0030232 (pancherin A)

SMILES for NP0030232 (pancherin A)

INCHI for NP0030232 (pancherin A)

Structure for NP0030232 (pancherin A)

3D Structure for NP0030232 (pancherin A)