NP-MRD: Showing NP-Card for Boletinin G (NP0005392)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:38:50 UTC

Updated at

2021-07-15 16:51:52 UTC

NP-MRD ID

NP0005392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Boletinin G

Provided By

NPAtlas

Description

(2E)-4-oxo-4-{[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl]oxy}but-2-enoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Boletinin G is found in Boletinus cavipes and Suillus cavipes. Based on a literature review very few articles have been published on (2E)-4-oxo-4-{[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl]oxy}but-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

 63 62  0  0  0  0            999 V2000
   -7.4616    0.3277   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    0.0110   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    0.8546   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    0.5972   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -1.0208   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -1.9067   -0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2866   -1.9339    0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8349   -0.6151    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.5380   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.4352    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.8176    2.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7188    0.7210    3.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6630    0.3695    2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.8874    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    1.2271    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.8636    0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6792    0.8095    1.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8560    0.4152    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.2720   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.6783    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -1.2488    0.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2290   -0.6434   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.4884   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.0549    0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    0.9794   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    0.3760   -2.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    0.8452   -4.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.8575   -4.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    0.1667   -5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800    0.6034    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.5729   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2039    1.1106   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    1.7129   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -1.2031   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -1.5971    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -2.9533   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -2.2596   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.7066    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.2995   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.0320   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    1.2832   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.3024    2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.6657    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    1.1366    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6237    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -0.1132    3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.5833    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.7305    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.4571    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    2.1784    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.7168    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.0731    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.8150    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.1181    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.8440   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    0.7861   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0685    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.2714    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -2.3296    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.4539    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    1.8776   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -0.5066   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    0.0356   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END

     RDKit          3D

 63 62  0  0  0  0  0  0  0  0999 V2000
   -7.4616    0.3277   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    0.0110   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    0.8546   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    0.5972   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -1.0208   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -1.9067   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.9339    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -0.6151    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.5380   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.4352    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.8176    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.7210    3.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.3695    2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.8874    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    1.2271    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.8636    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.8095    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.4152    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.2720   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.6783    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -1.2488    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -0.6434   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.4884   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.0549    0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    0.9794   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    0.3760   -2.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    0.8452   -4.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.8575   -4.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    0.1667   -5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800    0.6034    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.5729   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2039    1.1106   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    1.7129   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -1.2031   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -1.5971    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -2.9533   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -2.2596   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.7066    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.2995   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.0320   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    1.2832   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.3024    2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.6657    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    1.1366    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6237    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -0.1132    3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.5833    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.7305    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.4571    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    2.1784    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.7168    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.0731    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.8150    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.1181    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.8440   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    0.7861   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0685    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.2714    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -2.3296    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.4539    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    1.8776   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -0.5066   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    0.0356   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
M  END


  Mrv1652306242118183D          

 63 62  0  0  0  0            999 V2000
   -7.4616    0.3277   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    0.0110   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    0.8546   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    0.5972   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -1.0208   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -1.9067   -0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2866   -1.9339    0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8349   -0.6151    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.5380   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.4352    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.8176    2.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7188    0.7210    3.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6630    0.3695    2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.8874    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    1.2271    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.8636    0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6792    0.8095    1.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8560    0.4152    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.2720   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.6783    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -1.2488    0.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2290   -0.6434   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.4884   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.0549    0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    0.9794   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    0.3760   -2.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    0.8452   -4.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.8575   -4.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    0.1667   -5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800    0.6034    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.5729   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2039    1.1106   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    1.7129   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -1.2031   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -1.5971    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -2.9533   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -2.2596   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.7066    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.2995   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.0320   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    1.2832   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.3024    2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.6657    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    1.1366    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6237    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -0.1132    3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.5833    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.7305    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.4571    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    2.1784    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.7168    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.0731    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.8150    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.1181    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.8440   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    0.7861   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0685    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.2714    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -2.3296    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.4539    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    1.8776   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -0.5066   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    0.0356   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005392

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-19(8-5-9-20(2)11-7-13-22(4)18-25)10-6-12-21(3)16-17-29-24(28)15-14-23(26)27/h9-10,13-16,18H,5-8,11-12,17H2,1-4H3,(H,26,27)/b15-14+,19-10+,20-9+,21-16+,22-13+

> <INCHI_KEY>
IPFUHLGHDLEPJG-KCSPCAOWSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08689900454203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-oxo-4-{[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl]oxy}but-2-enoic acid

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.711778319333335

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.59147509856532

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172292688602295

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
120.69389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-oxo-4-{[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl]oxy}but-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 62  0  0  0  0  0  0  0  0999 V2000
   -7.4616    0.3277   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    0.0110   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    0.8546   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    0.5972   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -1.0208   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -1.9067   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.9339    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -0.6151    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.5380   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.4352    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.8176    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.7210    3.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.3695    2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.8874    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    1.2271    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.8636    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.8095    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.4152    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.2720   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.6783    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -1.2488    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -0.6434   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.4884   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.0549    0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    0.9794   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    0.3760   -2.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    0.8452   -4.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.8575   -4.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    0.1667   -5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800    0.6034    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.5729   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2039    1.1106   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    1.7129   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -1.2031   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -1.5971    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -2.9533   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -2.2596   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.7066    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.2995   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.0320   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    1.2832   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.3024    2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.6657    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    1.1366    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6237    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -0.1132    3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.5833    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.7305    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.4571    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    2.1784    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.7168    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.0731    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.8150    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.1181    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.8440   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    0.7861   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0685    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.2714    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -2.3296    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.4539    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    1.8776   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -0.5066   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    0.0356   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.462   0.328  -0.426  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.590   0.011  -1.588  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.647   0.855  -2.765  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.914   0.597  -3.756  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.769  -1.021  -1.566  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.671  -1.907  -0.401  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.287  -1.934   0.186  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.835  -0.615   0.664  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.699   0.538  -0.240  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.523  -0.435   1.946  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.064   0.818   2.545  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.719   0.721   3.150  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.663   0.370   2.158  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.651  -0.887   1.425  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341   1.227   1.941  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.377   0.864   0.954  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.679   0.810   1.721  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.856   0.415   0.859  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.130   1.272  -0.282  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.497  -0.678   1.163  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.645  -1.249   0.501  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.229  -0.643  -0.556  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.027   0.488  -0.554  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.275   1.055   0.524  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.550   0.979  -1.808  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.286   0.376  -2.955  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.795   0.845  -4.216  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.518   1.857  -4.287  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.480   0.167  -5.381  0.00  0.00           O+0
HETATM   30  H   UNK     0      -6.880   0.603   0.454  0.00  0.00           H+0
HETATM   31  H   UNK     0      -8.069  -0.573  -0.144  0.00  0.00           H+0
HETATM   32  H   UNK     0      -8.204   1.111  -0.677  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.326   1.713  -2.790  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.161  -1.203  -2.450  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.391  -1.597   0.400  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.943  -2.953  -0.666  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.538  -2.260  -0.582  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.211  -2.707   1.002  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.716   0.300  -1.315  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.694   1.032  -0.079  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.515   1.283  -0.052  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.626  -1.302   2.617  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.085   1.666   1.820  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.773   1.137   3.356  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.429   1.624   3.739  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.709  -0.113   3.890  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.397  -1.583   1.887  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.969  -0.731   0.382  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.301  -1.457   1.495  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.441   2.178   2.448  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.488   1.717   0.211  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.254  -0.073   0.430  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.900   1.815   2.189  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.632   0.118   2.578  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.206   1.844  -0.616  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.461   0.786  -1.209  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.835   2.068   0.001  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.099  -1.271   2.078  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.373  -2.330   0.227  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.495  -1.454   1.266  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.183   1.878  -1.806  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.655  -0.507  -2.893  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.120   0.036  -6.147  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    5                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3                                                            
CONECT    5    2    6   34                                                  
CONECT    6    5    7   35   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    7    9   10                                                  
CONECT    9    8   39   40   41                                             
CONECT   10    8   11   42                                                  
CONECT   11   10   12   43   44                                             
CONECT   12   11   13   45   46                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   47   48   49                                             
CONECT   15   13   16   50                                                  
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   53   54                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   55   56   57                                             
CONECT   20   18   21   58                                                  
CONECT   21   20   22   59   60                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   61                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   63                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

RDKit          3D

63 62  0  0  0  0  0  0  0  0999 V2000
   -7.4616    0.3277   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    0.0110   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    0.8546   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138    0.5972   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -1.0208   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713   -1.9067   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.9339    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -0.6151    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.5380   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.4352    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.8176    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.7210    3.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.3695    2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.8874    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    1.2271    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.8636    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.8095    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.4152    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.2720   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.6783    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -1.2488    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -0.6434   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.4884   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.0549    0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    0.9794   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    0.3760   -2.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    0.8452   -4.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    1.8575   -4.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    0.1667   -5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800    0.6034    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -0.5729   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2039    1.1106   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    1.7129   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -1.2031   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -1.5971    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -2.9533   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -2.2596   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.7066    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.2995   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.0320   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    1.2832   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.3024    2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.6657    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    1.1366    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6237    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -0.1132    3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.5833    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.7305    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.4571    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    2.1784    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.7168    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.0731    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.8150    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.1181    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.8440   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    0.7861   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0685    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.2714    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -2.3296    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.4539    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832    1.8776   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -0.5066   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    0.0356   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-4-oxo-4-{[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl]oxy}but-2-enoate	Generator

Chemical Formula

C₂₄H₃₄O₅

Average Mass

402.5310 Da

Monoisotopic Mass

402.24062 Da

IUPAC Name

(2E)-4-oxo-4-{[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl]oxy}but-2-enoic acid

Traditional Name

(2E)-4-oxo-4-{[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl]oxy}but-2-enoic acid

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O

InChI Identifier

InChI=1S/C24H34O5/c1-19(8-5-9-20(2)11-7-13-22(4)18-25)10-6-12-21(3)16-17-29-24(28)15-14-23(26)27/h9-10,13-16,18H,5-8,11-12,17H2,1-4H3,(H,26,27)/b15-14+,19-10+,20-9+,21-16+,22-13+

InChI Key

IPFUHLGHDLEPJG-KCSPCAOWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Boletinus cavipes	NPAtlas	15217273
Suillus cavipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Branched fatty acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Alpha,beta-unsaturated aldehyde
Enal
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aldehyde
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.66	ALOGPS
logP	5.71	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	120.69 m³·mol⁻¹	ChemAxon
Polarizability	46.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003198

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054219

Chemspider ID

9924714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11750010

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Boletinin G (NP0005392)

MOL for NP0005392 (Boletinin G)

3D MOL for NP0005392 (Boletinin G)

3D SDF for NP0005392 (Boletinin G)

3D-SDF for NP0005392 (Boletinin G)

PDB for NP0005392 (Boletinin G)

3D PDB for NP0005392 (Boletinin G)

SMILES for NP0005392 (Boletinin G)

INCHI for NP0005392 (Boletinin G)

Structure for NP0005392 (Boletinin G)

3D Structure for NP0005392 (Boletinin G)