NP-MRD: Showing NP-Card for artanomadimer A (NP0041406)

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:19:27 UTC

Updated at

2021-06-30 00:15:54 UTC

NP-MRD ID

NP0041406

Secondary Accession Numbers

None

Natural Product Identification

Common Name

artanomadimer A

Provided By

JEOL Database JEOL Logo

Description

(1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0¹,¹⁰.0²,⁶]Pentadecan]-14'-en-4-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. artanomadimer A is found in Artemisia anomala. artanomadimer A was first documented in 2012 (Zan, K., et al.). Based on a literature review very few articles have been published on (1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0¹,¹⁰.0²,⁶]Pentadecan]-14'-en-4-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101193D          

 76 82  0  0  0  0            999 V2000
   -1.0926    0.4875    8.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.1932    6.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -0.0258    6.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.2173    7.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.5316    5.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.8665    4.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1026    0.0066    5.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5144   -0.5794    5.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0359   -1.1518    4.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4946   -0.5461    2.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4763   -0.8957    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    0.8667    3.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -1.1619    2.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3969   -0.8563    1.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550    0.5553    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.6444    2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.8249    3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.7248    3.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2458   -1.6769    2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8487   -1.8028    1.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3784   -3.2117    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -4.0265    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -3.4539   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.3335   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2018   -2.8042   -2.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5136   -3.6770   -3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -5.0411   -2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -3.1372   -4.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.8365   -4.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.0974   -5.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.6201   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.5717   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.6260   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.5348   -1.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7146   -0.3800   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3468    0.0173    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.3381    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    1.5725    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785    2.2048    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.7096    0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5085    0.5866    8.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6488    8.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -1.9248    5.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    0.9982    5.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.2105    5.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -1.3677    6.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -2.2383    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.0292    4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -1.9761    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.4072    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.5296    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.2702    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.2416    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.9905    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.3393    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    2.6000    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.5448    4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.2783    4.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.6503    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -1.2562    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -1.6612   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.3663   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -4.9891   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -5.6208   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -5.5947   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.5474   -5.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    1.5445   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.6485   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.6595   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.4334   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.2810   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.3841   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.5932    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    0.8869    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.4262    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -2.4183    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 31  1  0  0  0  0
 36 37  1  0  0  0  0
 40 35  1  0  0  0  0
 37 39  2  0  0  0  0
 24 25  1  0  0  0  0
 37 38  1  0  0  0  0
  6 18  1  0  0  0  0
 35 34  1  0  0  0  0
  7  8  1  0  0  0  0
 24 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 21  1  0  0  0  0
 13 10  1  0  0  0  0
  9 10  1  0  0  0  0
 18 13  1  0  0  0  0
 20 21  1  1  0  0  0
 20 40  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 16  1  1  0  0  0
  7  6  1  0  0  0  0
 26 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 33  1  0  0  0  0
 29 28  1  0  0  0  0
 21 22  2  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
  7  2  1  0  0  0  0
 28 26  2  0  0  0  0
 16 17  1  0  0  0  0
 25 62  1  1  0  0  0
 10 11  1  0  0  0  0
 26 25  1  0  0  0  0
  3  4  2  0  0  0  0
 20 19  1  0  0  0  0
 13 53  1  6  0  0  0
 40 24  1  0  0  0  0
 10 12  1  1  0  0  0
 40 76  1  1  0  0  0
  7 44  1  6  0  0  0
 34 32  1  0  0  0  0
  2  1  2  3  0  0  0
 20 14  1  0  0  0  0
 18 19  1  0  0  0  0
 35 36  1  0  0  0  0
 14 54  1  6  0  0  0
 35 72  1  6  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 28 66  1  0  0  0  0
 24 61  1  6  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 15 55  1  0  0  0  0
  6 43  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -1.0926    0.4875    8.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.1932    6.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -0.0258    6.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.2173    7.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.5316    5.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.8665    4.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1026    0.0066    5.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5144   -0.5794    5.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.1518    4.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.5461    2.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4763   -0.8957    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    0.8667    3.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -1.1619    2.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3969   -0.8563    1.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550    0.5553    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.6444    2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.8249    3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.7248    3.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2458   -1.6769    2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.8028    1.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3784   -3.2117    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -4.0265    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -3.4539   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.3335   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2018   -2.8042   -2.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5136   -3.6770   -3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -5.0411   -2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -3.1372   -4.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.8365   -4.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.0974   -5.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.6201   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.5717   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.6260   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.5348   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.3800   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3468    0.0173    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.3381    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    1.5725    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785    2.2048    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.7096    0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5085    0.5866    8.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6488    8.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -1.9248    5.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    0.9982    5.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.2105    5.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -1.3677    6.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -2.2383    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.0292    4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -1.9761    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.4072    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.5296    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.2702    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.2416    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.9905    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.3393    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    2.6000    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.5448    4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.2783    4.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.6503    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -1.2562    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -1.6612   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.3663   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -4.9891   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -5.6208   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -5.5947   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.5474   -5.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    1.5445   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.6485   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.6595   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.4334   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.2810   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.3841   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.5932    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    0.8869    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.4262    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -2.4183    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 31  1  0
 36 37  1  0
 40 35  1  0
 37 39  2  0
 24 25  1  0
 37 38  1  0
  6 18  1  0
 35 34  1  0
  7  8  1  0
 24 23  1  0
  8  9  1  0
 23 21  1  0
 13 10  1  0
  9 10  1  0
 18 13  1  0
 20 21  1  1
 20 40  1  0
 29 30  2  0
 31 32  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 18 16  1  1
  7  6  1  0
 26 27  1  0
 31 29  1  0
 32 33  1  0
 29 28  1  0
 21 22  2  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  7  2  1  0
 28 26  2  0
 16 17  1  0
 25 62  1  1
 10 11  1  0
 26 25  1  0
  3  4  2  0
 20 19  1  0
 13 53  1  6
 40 24  1  0
 10 12  1  1
 40 76  1  1
  7 44  1  6
 34 32  1  0
  2  1  2  3
 20 14  1  0
 18 19  1  0
 35 36  1  0
 14 54  1  6
 35 72  1  6
 34 70  1  0
 34 71  1  0
 28 66  1  0
 24 61  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 19 59  1  0
 19 60  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 15 55  1  0
  6 43  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306212101193D          

 76 82  0  0  0  0            999 V2000
   -1.0926    0.4875    8.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.1932    6.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -0.0258    6.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.2173    7.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.5316    5.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.8665    4.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1026    0.0066    5.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5144   -0.5794    5.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0359   -1.1518    4.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4946   -0.5461    2.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4763   -0.8957    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    0.8667    3.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -1.1619    2.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3969   -0.8563    1.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550    0.5553    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.6444    2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.8249    3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.7248    3.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2458   -1.6769    2.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8487   -1.8028    1.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3784   -3.2117    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -4.0265    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -3.4539   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.3335   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2018   -2.8042   -2.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5136   -3.6770   -3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -5.0411   -2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -3.1372   -4.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.8365   -4.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.0974   -5.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.6201   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.5717   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.6260   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.5348   -1.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7146   -0.3800   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3468    0.0173    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.3381    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    1.5725    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785    2.2048    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.7096    0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5085    0.5866    8.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6488    8.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -1.9248    5.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    0.9982    5.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.2105    5.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -1.3677    6.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -2.2383    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.0292    4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -1.9761    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.4072    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.5296    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.2702    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.2416    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.9905    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.3393    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    2.6000    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.5448    4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.2783    4.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.6503    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -1.2562    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -1.6612   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.3663   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -4.9891   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -5.6208   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -5.5947   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.5474   -5.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    1.5445   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.6485   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.6595   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.4334   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.2810   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.3841   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.5932    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    0.8869    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.4262    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -2.4183    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 31  1  0  0  0  0
 36 37  1  0  0  0  0
 40 35  1  0  0  0  0
 37 39  2  0  0  0  0
 24 25  1  0  0  0  0
 37 38  1  0  0  0  0
  6 18  1  0  0  0  0
 35 34  1  0  0  0  0
  7  8  1  0  0  0  0
 24 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 21  1  0  0  0  0
 13 10  1  0  0  0  0
  9 10  1  0  0  0  0
 18 13  1  0  0  0  0
 20 21  1  1  0  0  0
 20 40  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 16  1  1  0  0  0
  7  6  1  0  0  0  0
 26 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 33  1  0  0  0  0
 29 28  1  0  0  0  0
 21 22  2  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
  7  2  1  0  0  0  0
 28 26  2  0  0  0  0
 16 17  1  0  0  0  0
 25 62  1  1  0  0  0
 10 11  1  0  0  0  0
 26 25  1  0  0  0  0
  3  4  2  0  0  0  0
 20 19  1  0  0  0  0
 13 53  1  6  0  0  0
 40 24  1  0  0  0  0
 10 12  1  1  0  0  0
 40 76  1  1  0  0  0
  7 44  1  6  0  0  0
 34 32  1  0  0  0  0
  2  1  2  3  0  0  0
 20 14  1  0  0  0  0
 18 19  1  0  0  0  0
 35 36  1  0  0  0  0
 14 54  1  6  0  0  0
 35 72  1  6  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 28 66  1  0  0  0  0
 24 61  1  6  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 15 55  1  0  0  0  0
  6 43  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])[C@]23C(=C([H])[C@]([H])([C@]12[H])[C@]1(C(=O)O[C@]2([H])[C@@]4([H])C(=C([H])C(=O)C4=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O8/c1-13-9-20(34)22-14(2)10-21(38-17(5)33)24-25(23(13)22)39-29(36)32(24)12-31-15(3)11-19(32)26(31)30(6,37)8-7-18-16(4)28(35)40-27(18)31/h9,11,18-19,21,23-27,37H,4,7-8,10,12H2,1-3,5-6H3/t18-,19+,21-,23-,24+,25+,26+,27-,30+,31+,32+/m0/s1

> <INCHI_KEY>
RREIJDAMXQPCFV-KCSOSUGMSA-N

> <FORMULA>
C32H36O8

> <MOLECULAR_WEIGHT>
548.632

> <EXACT_MASS>
548.241018119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.14394618064529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{2,6}]pentadecan]-14'-en-4-yl acetate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.572137323999998

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.168806035848025

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.535909560792291

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9142780186776207

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
144.42729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-4,5,9a,9b-tetrahydro-3aH-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{2,6}]pentadecan]-14'-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -1.0926    0.4875    8.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.1932    6.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -0.0258    6.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.2173    7.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.5316    5.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.8665    4.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1026    0.0066    5.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5144   -0.5794    5.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.1518    4.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.5461    2.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4763   -0.8957    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    0.8667    3.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -1.1619    2.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3969   -0.8563    1.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550    0.5553    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.6444    2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.8249    3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.7248    3.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2458   -1.6769    2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.8028    1.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3784   -3.2117    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -4.0265    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -3.4539   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.3335   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2018   -2.8042   -2.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5136   -3.6770   -3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -5.0411   -2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -3.1372   -4.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.8365   -4.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.0974   -5.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.6201   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.5717   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.6260   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.5348   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.3800   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3468    0.0173    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.3381    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    1.5725    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785    2.2048    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.7096    0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5085    0.5866    8.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6488    8.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -1.9248    5.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    0.9982    5.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.2105    5.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -1.3677    6.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -2.2383    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.0292    4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -1.9761    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.4072    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.5296    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.2702    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.2416    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.9905    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.3393    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    2.6000    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.5448    4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.2783    4.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.6503    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -1.2562    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -1.6612   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.3663   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -4.9891   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -5.6208   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -5.5947   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.5474   -5.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    1.5445   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.6485   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.6595   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.4334   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.2810   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.3841   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.5932    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    0.8869    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.4262    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -2.4183    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 31  1  0
 36 37  1  0
 40 35  1  0
 37 39  2  0
 24 25  1  0
 37 38  1  0
  6 18  1  0
 35 34  1  0
  7  8  1  0
 24 23  1  0
  8  9  1  0
 23 21  1  0
 13 10  1  0
  9 10  1  0
 18 13  1  0
 20 21  1  1
 20 40  1  0
 29 30  2  0
 31 32  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 18 16  1  1
  7  6  1  0
 26 27  1  0
 31 29  1  0
 32 33  1  0
 29 28  1  0
 21 22  2  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  7  2  1  0
 28 26  2  0
 16 17  1  0
 25 62  1  1
 10 11  1  0
 26 25  1  0
  3  4  2  0
 20 19  1  0
 13 53  1  6
 40 24  1  0
 10 12  1  1
 40 76  1  1
  7 44  1  6
 34 32  1  0
  2  1  2  3
 20 14  1  0
 18 19  1  0
 35 36  1  0
 14 54  1  6
 35 72  1  6
 34 70  1  0
 34 71  1  0
 28 66  1  0
 24 61  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 19 59  1  0
 19 60  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 15 55  1  0
  6 43  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
  1 41  1  0
  1 42  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.093   0.488   8.081  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.505   0.193   6.915  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.955  -0.026   6.806  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.793   0.217   7.654  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.205  -0.532   5.569  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.034  -0.867   4.919  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.103   0.007   5.557  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.514  -0.579   5.537  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.036  -1.152   4.211  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.495  -0.546   2.893  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.476  -0.896   1.761  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.508   0.867   3.039  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.097  -1.162   2.578  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.397  -0.856   1.218  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.055   0.555   1.470  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.395   0.644   2.767  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.980   1.825   3.454  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.134  -0.725   3.405  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.246  -1.677   2.811  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.849  -1.803   1.305  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.378  -3.212   0.950  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.142  -4.027   1.692  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.608  -3.454  -0.372  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.283  -2.333  -0.962  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.202  -2.804  -2.113  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.514  -3.677  -3.145  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.003  -5.041  -2.822  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.490  -3.137  -4.370  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.167  -1.837  -4.318  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.270  -1.097  -5.276  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.674  -1.620  -2.929  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.384  -0.572  -2.475  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.805   0.626  -3.287  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.851  -0.535  -1.041  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.715  -0.380  -0.006  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.347   0.017   1.231  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.657   1.338   1.354  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.456   1.573   2.599  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.378   2.205   0.537  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.984  -1.710   0.252  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.508   0.587   8.993  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.163   0.649   8.156  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.224  -1.925   5.150  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.131   0.998   5.100  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.208   0.211   5.857  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.609  -1.368   6.296  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.876  -2.238   4.208  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.128  -1.029   4.241  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.531  -1.976   1.592  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.193  -0.407   0.823  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.484  -0.530   1.991  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.246   1.270   2.193  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.248  -2.242   2.685  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.036  -0.991   0.345  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.146   1.339   0.730  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.263   2.600   2.734  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.878   1.545   4.009  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.271   2.278   4.149  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.226  -2.650   3.314  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.244  -1.256   2.961  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.512  -1.661  -1.363  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.058  -3.366  -1.718  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.063  -4.989  -2.265  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.812  -5.621  -3.732  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.737  -5.595  -2.228  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.088  -3.547  -5.281  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.467   1.545  -2.794  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.403   0.649  -4.299  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.897   0.660  -3.365  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.443  -1.433  -0.818  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.577   0.281  -0.924  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.006   0.384  -0.341  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.285   2.593   2.951  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.141   0.887   3.390  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.517   1.426   2.384  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.756  -2.418   0.599  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    3    7    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6   18    7    5   43                                             
CONECT    7    8    6    2   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10   13    9   11   12                                             
CONECT   11   10   49   50   51                                             
CONECT   12   10   52                                                       
CONECT   13   10   18   14   53                                             
CONECT   14   13   15   20   54                                             
CONECT   15   14   16   55                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   56   57   58                                             
CONECT   18    6   13   16   19                                             
CONECT   19   20   18   59   60                                             
CONECT   20   21   40   19   14                                             
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   25   23   40   61                                             
CONECT   25   31   24   62   26                                             
CONECT   26   27   28   25                                                  
CONECT   27   26   63   64   65                                             
CONECT   28   29   26   66                                                  
CONECT   29   30   31   28                                                  
CONECT   30   29                                                            
CONECT   31   25   32   29                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   67   68   69                                             
CONECT   34   35   32   70   71                                             
CONECT   35   40   34   36   72                                             
CONECT   36   37   35                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37   73   74   75                                             
CONECT   39   37                                                            
CONECT   40   35   20   24   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
   -1.0926    0.4875    8.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.1932    6.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -0.0258    6.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.2173    7.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.5316    5.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.8665    4.9194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1026    0.0066    5.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5144   -0.5794    5.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.1518    4.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.5461    2.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4763   -0.8957    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    0.8667    3.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -1.1619    2.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3969   -0.8563    1.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550    0.5553    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.6444    2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.8249    3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.7248    3.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2458   -1.6769    2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.8028    1.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3784   -3.2117    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -4.0265    1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -3.4539   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.3335   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2018   -2.8042   -2.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5136   -3.6770   -3.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -5.0411   -2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -3.1372   -4.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.8365   -4.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.0974   -5.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.6201   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.5717   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.6260   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.5348   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.3800   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3468    0.0173    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.3381    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    1.5725    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785    2.2048    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.7096    0.2518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5085    0.5866    8.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6488    8.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -1.9248    5.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    0.9982    5.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.2105    5.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -1.3677    6.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -2.2383    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.0292    4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -1.9761    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.4072    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.5296    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.2702    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.2416    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.9905    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.3393    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    2.6000    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.5448    4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.2783    4.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.6503    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -1.2562    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -1.6612   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.3663   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -4.9891   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -5.6208   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -5.5947   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.5474   -5.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    1.5445   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.6485   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.6595   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.4334   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.2810   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.3841   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.5932    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    0.8869    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.4262    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -2.4183    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 31  1  0
 36 37  1  0
 40 35  1  0
 37 39  2  0
 24 25  1  0
 37 38  1  0
  6 18  1  0
 35 34  1  0
  7  8  1  0
 24 23  1  0
  8  9  1  0
 23 21  1  0
 13 10  1  0
  9 10  1  0
 18 13  1  0
 20 21  1  1
 20 40  1  0
 29 30  2  0
 31 32  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 18 16  1  1
  7  6  1  0
 26 27  1  0
 31 29  1  0
 32 33  1  0
 29 28  1  0
 21 22  2  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  7  2  1  0
 28 26  2  0
 16 17  1  0
 25 62  1  1
 10 11  1  0
 26 25  1  0
  3  4  2  0
 20 19  1  0
 13 53  1  6
 40 24  1  0
 10 12  1  1
 40 76  1  1
  7 44  1  6
 34 32  1  0
  2  1  2  3
 20 14  1  0
 18 19  1  0
 35 36  1  0
 14 54  1  6
 35 72  1  6
 34 70  1  0
 34 71  1  0
 28 66  1  0
 24 61  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 19 59  1  0
 19 60  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 15 55  1  0
  6 43  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
  1 41  1  0
  1 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1's,2's,3R,3AR,4S,6's,9'r,9as,9BR,10's,11'r)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0,.0,]pentadecan]-14'-en-4-yl acetic acid	Generator

Chemical Formula

C₃₂H₃₆O₈

Average Mass

548.6320 Da

Monoisotopic Mass

548.24102 Da

IUPAC Name

Traditional Name

(1'S,2'S,3R,3aR,4S,6'S,9'R,9aS,9bR,10'S,11'R)-9'-hydroxy-6,9,9',14'-tetramethyl-5'-methylidene-2,4',7-trioxo-4,5,9a,9b-tetrahydro-3aH-3'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{2,6}]pentadecan]-14'-en-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])[C@]23C(=C([H])[C@]([H])([C@]12[H])[C@]1(C(=O)O[C@]2([H])[C@@]4([H])C(=C([H])C(=O)C4=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H36O8/c1-13-9-20(34)22-14(2)10-21(38-17(5)33)24-25(23(13)22)39-29(36)32(24)12-31-15(3)11-19(32)26(31)30(6,37)8-7-18-16(4)28(35)40-27(18)31/h9,11,18-19,21,23-27,37H,4,7-8,10,12H2,1-3,5-6H3/t18-,19+,21-,23-,24+,25+,26+,27-,30+,31+,32+/m0/s1

InChI Key

RREIJDAMXQPCFV-KCSOSUGMSA-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
Artemisia anomala	JEOL database	Zan, K., et al, Tetrahedron 68, 5060 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	2.67	ALOGPS
logP	2.57	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.43 m³·mol⁻¹	ChemAxon
Polarizability	58.14 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

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

60149238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zan, K., et al. (2012). Zan, K., et al, Tetrahedron 68, 5060 (2012). Tetrahedron.

Showing NP-Card for artanomadimer A (NP0041406)

MOL for NP0041406 (artanomadimer A)

3D MOL for NP0041406 (artanomadimer A)

3D SDF for NP0041406 (artanomadimer A)

3D-SDF for NP0041406 (artanomadimer A)

PDB for NP0041406 (artanomadimer A)

3D PDB for NP0041406 (artanomadimer A)

SMILES for NP0041406 (artanomadimer A)

INCHI for NP0041406 (artanomadimer A)

Structure for NP0041406 (artanomadimer A)

3D Structure for NP0041406 (artanomadimer A)