NP-MRD: Showing NP-Card for 9alpha-acetoxyartecanin (NP0032019)

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Record Information

Version

2.0

Created at

2021-06-19 22:56:14 UTC

Updated at

2021-06-30 00:00:58 UTC

NP-MRD ID

NP0032019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9alpha-acetoxyartecanin

Provided By

JEOL Database JEOL Logo

Description

(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.0¹,¹⁴.0⁵,⁹.0¹¹,¹³]Pentadecan-3-yl acetate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. 9alpha-acetoxyartecanin is found in Achillea clavennae. 9alpha-acetoxyartecanin was first documented in 2006 (Trifunovic, S., et al.). Based on a literature review very few articles have been published on (1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.0¹,¹⁴.0⁵,⁹.0¹¹,¹³]Pentadecan-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100563D          

 44 48  0  0  0  0            999 V2000
   -2.6101    0.6404    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.7783    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.0548    2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.4312    3.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.8464    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1592    0.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3102    0.6851   -0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999   -0.2070   -1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0637    0.0350   -2.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6558    1.0499   -3.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.6066   -4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.7598   -4.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.5558   -4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.5183   -2.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391    0.3444   -3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    1.9342   -2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -0.1645   -1.3469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1775   -1.6023   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -1.0785   -1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2215   -1.0476   -0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4732   -1.5369    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -0.1217    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1066    0.6835    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.4397    0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1996    0.4360    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    0.7387    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.9160    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.7155   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.2568   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.0967   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.9126   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    1.3913   -5.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    2.2550   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.4618   -4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.9063   -4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.7068   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.7363   -3.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.3265   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -1.1383   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -1.0609   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.8775    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    1.6454    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.1704    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.5234    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  0  0  0  0
 24  6  1  0  0  0  0
  8  7  1  0  0  0  0
 24 17  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 11 13  2  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 22 21  1  0  0  0  0
 20 21  1  0  0  0  0
 17 14  1  0  0  0  0
 24 44  1  6  0  0  0
 11 12  1  0  0  0  0
 22 23  1  1  0  0  0
 14  9  1  0  0  0  0
 14 16  1  1  0  0  0
 17 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  3  0  0  0
  9 10  1  0  0  0  0
 20 22  1  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
  9 31  1  6  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
  7 28  1  6  0  0  0
  6 27  1  1  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 16 38  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.6101    0.6404    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.7783    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.0548    2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.4312    3.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.8464    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1592    0.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3102    0.6851   -0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999   -0.2070   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    0.0350   -2.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6558    1.0499   -3.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.6066   -4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.7598   -4.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.5558   -4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.5183   -2.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391    0.3444   -3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    1.9342   -2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -0.1645   -1.3469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1775   -1.6023   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -1.0785   -1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2215   -1.0476   -0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4732   -1.5369    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -0.1217    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1066    0.6835    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.4397    0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1996    0.4360    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    0.7387    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.9160    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.7155   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.2568   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.0967   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.9126   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    1.3913   -5.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    2.2550   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.4618   -4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.9063   -4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.7068   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.7363   -3.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.3265   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -1.1383   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -1.0609   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.8775    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    1.6454    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.1704    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.5234    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
  7  6  1  0
 10 11  1  0
  9  8  1  0
 24  6  1  0
  8  7  1  0
 24 17  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 11 13  2  0
 17 18  1  1
 19 18  1  0
 22 21  1  0
 20 21  1  0
 17 14  1  0
 24 44  1  6
 11 12  1  0
 22 23  1  1
 14  9  1  0
 14 16  1  1
 17 19  1  0
  3  4  2  0
 19 20  1  0
  2  1  2  3
  9 10  1  0
 20 22  1  0
 14 15  1  0
  7  2  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  9 31  1  6
  8 29  1  0
  8 30  1  0
 19 39  1  6
 20 40  1  6
  7 28  1  6
  6 27  1  1
 23 41  1  0
 23 42  1  0
 23 43  1  0
 16 38  1  0
  1 25  1  0
  1 26  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv1652306202100563D          

 44 48  0  0  0  0            999 V2000
   -2.6101    0.6404    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.7783    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.0548    2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.4312    3.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.8464    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1592    0.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3102    0.6851   -0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999   -0.2070   -1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0637    0.0350   -2.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6558    1.0499   -3.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.6066   -4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.7598   -4.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.5558   -4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.5183   -2.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391    0.3444   -3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    1.9342   -2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -0.1645   -1.3469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1775   -1.6023   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -1.0785   -1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2215   -1.0476   -0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4732   -1.5369    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -0.1217    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1066    0.6835    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.4397    0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1996    0.4360    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    0.7387    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.9160    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.7155   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.2568   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.0967   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.9126   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    1.3913   -5.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    2.2550   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.4618   -4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.9063   -4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.7068   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.7363   -3.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.3265   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -1.1383   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -1.0609   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.8775    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    1.6454    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.1704    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.5234    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  0  0  0  0
 24  6  1  0  0  0  0
  8  7  1  0  0  0  0
 24 17  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 11 13  2  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 22 21  1  0  0  0  0
 20 21  1  0  0  0  0
 17 14  1  0  0  0  0
 24 44  1  6  0  0  0
 11 12  1  0  0  0  0
 22 23  1  1  0  0  0
 14  9  1  0  0  0  0
 14 16  1  1  0  0  0
 17 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  3  0  0  0
  9 10  1  0  0  0  0
 20 22  1  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
  9 31  1  6  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
  7 28  1  6  0  0  0
  6 27  1  1  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 16 38  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])[C@@]2([H])[C@]3(O[C@@]3([H])[C@@]3([H])O[C@@]123)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O7/c1-6-8-5-9(21-7(2)18)16(4,20)17-11(10(8)22-14(6)19)15(3)12(23-15)13(17)24-17/h8-13,20H,1,5H2,2-4H3/t8-,9+,10-,11-,12-,13+,15+,16+,17-/m0/s1

> <INCHI_KEY>
WDDXTILZUUVECD-BJVHOVFPSA-N

> <FORMULA>
C17H20O7

> <MOLECULAR_WEIGHT>
336.34

> <EXACT_MASS>
336.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.126001510166205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.0^{1,14}.0^{5,9}.0^{11,13}]pentadecan-3-yl acetate

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.13510515633333406

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.833688261365673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7463447544786534

> <JCHEM_POLAR_SURFACE_AREA>
97.89

> <JCHEM_REFRACTIVITY>
76.7569

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.0^{1,14}.0^{5,9}.0^{11,13}]pentadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.6101    0.6404    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.7783    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.0548    2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.4312    3.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.8464    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1592    0.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3102    0.6851   -0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999   -0.2070   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    0.0350   -2.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6558    1.0499   -3.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.6066   -4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.7598   -4.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.5558   -4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.5183   -2.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391    0.3444   -3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    1.9342   -2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -0.1645   -1.3469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1775   -1.6023   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -1.0785   -1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2215   -1.0476   -0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4732   -1.5369    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -0.1217    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1066    0.6835    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.4397    0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1996    0.4360    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    0.7387    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.9160    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.7155   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.2568   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.0967   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.9126   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    1.3913   -5.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    2.2550   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.4618   -4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.9063   -4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.7068   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.7363   -3.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.3265   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -1.1383   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -1.0609   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.8775    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    1.6454    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.1704    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.5234    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
  7  6  1  0
 10 11  1  0
  9  8  1  0
 24  6  1  0
  8  7  1  0
 24 17  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 11 13  2  0
 17 18  1  1
 19 18  1  0
 22 21  1  0
 20 21  1  0
 17 14  1  0
 24 44  1  6
 11 12  1  0
 22 23  1  1
 14  9  1  0
 14 16  1  1
 17 19  1  0
  3  4  2  0
 19 20  1  0
  2  1  2  3
  9 10  1  0
 20 22  1  0
 14 15  1  0
  7  2  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  9 31  1  6
  8 29  1  0
  8 30  1  0
 19 39  1  6
 20 40  1  6
  7 28  1  6
  6 27  1  1
 23 41  1  0
 23 42  1  0
 23 43  1  0
 16 38  1  0
  1 25  1  0
  1 26  1  0
 15 35  1  0
 15 36  1  0
 15 37  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      -2.610   0.640   1.128  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.280   0.778   1.089  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.489   1.055   2.315  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.918   1.431   3.389  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.820   0.846   2.004  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.893   0.159   0.743  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.310   0.685  -0.047  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.700  -0.207  -1.231  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.064   0.035  -2.558  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.656   1.050  -3.319  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.678   0.607  -4.104  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.309   1.760  -4.821  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.038  -0.556  -4.209  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.545   0.518  -2.467  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.239   0.344  -3.825  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.561   1.934  -2.212  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.281  -0.165  -1.347  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.178  -1.602  -1.420  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.506  -1.079  -1.446  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.221  -1.048  -0.094  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.473  -1.537   1.031  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.437  -0.122   0.825  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.107   0.684   1.879  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.230   0.440   0.064  0.00  0.00           C+0
HETATM   25  H   UNK     0      -3.200   0.436   0.242  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.151   0.739   2.067  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.799  -0.916   0.953  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.143   1.716  -0.385  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.560  -1.257  -0.941  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.771  -0.097  -1.435  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.051  -0.913  -3.114  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.118   1.391  -5.459  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.567   2.255  -5.452  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.729   2.462  -4.096  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.721   0.906  -4.611  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.284  -0.707  -4.128  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.262   0.736  -3.792  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.899   2.326  -2.814  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.080  -1.138  -2.358  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.301  -1.061  -0.050  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.425   0.878   2.712  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.436   1.645   1.474  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.987   0.170   2.281  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.390   1.523   0.006  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    3    1    7                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    7   24    5   27                                             
CONECT    7    6    8    2   28                                             
CONECT    8    9    7   29   30                                             
CONECT    9    8   14   10   31                                             
CONECT   10   11    9                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11   32   33   34                                             
CONECT   13   11                                                            
CONECT   14   17    9   16   15                                             
CONECT   15   14   35   36   37                                             
CONECT   16   14   38                                                       
CONECT   17   24   18   14   19                                             
CONECT   18   17   19                                                       
CONECT   19   18   17   20   39                                             
CONECT   20   21   19   22   40                                             
CONECT   21   22   20                                                       
CONECT   22   24   21   23   20                                             
CONECT   23   22   41   42   43                                             
CONECT   24   22    6   17   44                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   23                                                            
CONECT   42   23                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

RDKit          3D

44 48  0  0  0  0  0  0  0  0999 V2000
   -2.6101    0.6404    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.7783    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.0548    2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.4312    3.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.8464    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1592    0.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3102    0.6851   -0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999   -0.2070   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    0.0350   -2.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6558    1.0499   -3.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.6066   -4.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.7598   -4.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.5558   -4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.5183   -2.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391    0.3444   -3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    1.9342   -2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -0.1645   -1.3469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1775   -1.6023   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -1.0785   -1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2215   -1.0476   -0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4732   -1.5369    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -0.1217    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1066    0.6835    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.4397    0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1996    0.4360    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    0.7387    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.9160    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.7155   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.2568   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.0967   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.9126   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    1.3913   -5.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    2.2550   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.4618   -4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.9063   -4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.7068   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.7363   -3.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.3265   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -1.1383   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -1.0609   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.8775    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    1.6454    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.1704    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.5234    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
  7  6  1  0
 10 11  1  0
  9  8  1  0
 24  6  1  0
  8  7  1  0
 24 17  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 11 13  2  0
 17 18  1  1
 19 18  1  0
 22 21  1  0
 20 21  1  0
 17 14  1  0
 24 44  1  6
 11 12  1  0
 22 23  1  1
 14  9  1  0
 14 16  1  1
 17 19  1  0
  3  4  2  0
 19 20  1  0
  2  1  2  3
  9 10  1  0
 20 22  1  0
 14 15  1  0
  7  2  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  9 31  1  6
  8 29  1  0
  8 30  1  0
 19 39  1  6
 20 40  1  6
  7 28  1  6
  6 27  1  1
 23 41  1  0
 23 42  1  0
 23 43  1  0
 16 38  1  0
  1 25  1  0
  1 26  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-Hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.0,.0,.0,]pentadecan-3-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₀O₇

Average Mass

336.3400 Da

Monoisotopic Mass

336.12090 Da

IUPAC Name

(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.0^{1,14}.0^{5,9}.0^{11,13}]pentadecan-3-yl acetate

Traditional Name

(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.0^{1,14}.0^{5,9}.0^{11,13}]pentadecan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])[C@@]2([H])[C@]3(O[C@@]3([H])[C@@]3([H])O[C@@]123)C([H])([H])[H]

InChI Identifier

InChI=1S/C17H20O7/c1-6-8-5-9(21-7(2)18)16(4,20)17-11(10(8)22-14(6)19)15(3)12(23-15)13(17)24-17/h8-13,20H,1,5H2,2-4H3/t8-,9+,10-,11-,12-,13+,15+,16+,17-/m0/s1

InChI Key

WDDXTILZUUVECD-BJVHOVFPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Achillea clavennae	JEOL database	Trifunovic, S., et al, Phytochemistry 67, 887 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Sesquiterpenoid
Dioxepane
1,4-dioxepane
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.62	ALOGPS
logP	0.14	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.76 m³·mol⁻¹	ChemAxon
Polarizability	33.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9806150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11631405

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Trifunovic, S., et al. (2006). Trifunovic, S., et al, Phytochemistry 67, 887 (2006). Phytochem..

Showing NP-Card for 9alpha-acetoxyartecanin (NP0032019)

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