NP-MRD: Showing NP-Card for pachyclavulide H (NP0024941)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:11:39 UTC

Updated at

2021-06-29 23:49:34 UTC

NP-MRD ID

NP0024941

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pachyclavulide H

Provided By

JEOL Database JEOL Logo

Description

[(1S,2S,3S,4R,7S,8E,12S,13S,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadeca-8,16-dien-9-yl]methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. pachyclavulide H is found in Pachyclavularia violacea. pachyclavulide H was first documented in 2007 (Ito, H., et al.). Based on a literature review very few articles have been published on [(1S,2S,3S,4R,7S,8E,12S,13S,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadeca-8,16-dien-9-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119113D          

 77 79  0  0  0  0            999 V2000
    3.8038   -4.8099    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -4.2801    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -4.7761   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -3.1818    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5977    0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6528   -1.4419    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.4708    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.5000    1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -1.2692    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -0.7206    2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -1.1073    3.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4552    1.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1941    0.5910    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.1570    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2278   -0.8270   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    1.4496   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7065    2.4187    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    3.4732    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.3845    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    3.6570    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.2156   -1.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2082    1.4730   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    0.7504   -2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    2.2216   -3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    2.7690   -3.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5559    2.0161   -3.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7138    0.6657   -3.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.4606   -4.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.9854   -4.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.3210   -4.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.9534   -1.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1086    3.4202   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.1302   -0.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5318    1.7535   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.9391   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.7590   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.2800   -1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.0713    0.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5320   -0.3216    1.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5318   -4.0479    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -5.1101    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -5.6858    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -2.2317   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -3.3554   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.3356    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.2394    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.3336    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.9026    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.3581    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    1.3411    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.5105   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.8702   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    5.0157    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    3.7980    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    5.0165    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.1394   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.0945   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.9008   -3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.3277   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    2.3686   -4.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    2.6518   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    3.8422   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.5470   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.2753   -5.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.1414   -5.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.5983   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    3.4988    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.9922   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    3.9374   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.1192   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.4358   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    2.3208   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    1.0964   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.7728    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.3938    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.2941    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.5435    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0  0  0  0
 10 11  2  0  0  0  0
 16 21  1  0  0  0  0
 31 32  1  1  0  0  0
 21 31  1  0  0  0  0
 16 17  1  0  0  0  0
 31 33  1  0  0  0  0
 22 23  1  0  0  0  0
 33 38  1  0  0  0  0
 12 13  1  0  0  0  0
 38 39  1  0  0  0  0
 21 56  1  6  0  0  0
 39  6  1  0  0  0  0
 14 15  1  6  0  0  0
 31 26  1  0  0  0  0
 17 18  1  0  0  0  0
  8  7  1  0  0  0  0
 18 19  1  0  0  0  0
  6  7  2  0  0  0  0
 18 20  2  0  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 37  2  0  0  0  0
  8 14  1  0  0  0  0
 35 36  1  0  0  0  0
 25 24  1  0  0  0  0
  5  4  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 24 22  2  0  0  0  0
 28 29  1  0  0  0  0
 22 21  1  0  0  0  0
 28 30  2  0  0  0  0
 14 12  1  0  0  0  0
  4  2  1  0  0  0  0
 12 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 24 60  1  0  0  0  0
 26 63  1  1  0  0  0
 16 52  1  6  0  0  0
 33 70  1  6  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  1  0  0  0
 12 47  1  1  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 15 51  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    3.8038   -4.8099    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -4.2801    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -4.7761   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -3.1818    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5977    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.4419    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.4708    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.5000    1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -1.2692    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -0.7206    2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -1.1073    3.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4552    1.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1941    0.5910    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.1570    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2278   -0.8270   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    1.4496   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7065    2.4187    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    3.4732    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.3845    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    3.6570    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.2156   -1.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2082    1.4730   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    0.7504   -2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    2.2216   -3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    2.7690   -3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    2.0161   -3.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7138    0.6657   -3.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.4606   -4.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.9854   -4.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.3210   -4.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.9534   -1.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1086    3.4202   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.1302   -0.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5318    1.7535   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.9391   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.7590   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.2800   -1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.0713    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.3216    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -4.0479    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -5.1101    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -5.6858    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -2.2317   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -3.3554   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.3356    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.2394    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.3336    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.9026    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.3581    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    1.3411    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.5105   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.8702   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    5.0157    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    3.7980    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    5.0165    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.1394   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.0945   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.9008   -3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.3277   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    2.3686   -4.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    2.6518   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    3.8422   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.5470   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.2753   -5.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.1414   -5.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.5983   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    3.4988    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.9922   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    3.9374   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.1192   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.4358   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    2.3208   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    1.0964   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.7728    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.3938    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.2941    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.5435    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 10 11  2  0
 16 21  1  0
 31 32  1  1
 21 31  1  0
 16 17  1  0
 31 33  1  0
 22 23  1  0
 33 38  1  0
 12 13  1  0
 38 39  1  0
 21 56  1  6
 39  6  1  0
 14 15  1  6
 31 26  1  0
 17 18  1  0
  8  7  1  0
 18 19  1  0
  6  7  2  0
 18 20  2  0
  6  5  1  0
 34 35  1  0
 33 34  1  0
 35 37  2  0
  8 14  1  0
 35 36  1  0
 25 24  1  0
  5  4  1  0
 26 27  1  0
 25 26  1  0
 27 28  1  0
 24 22  2  0
 28 29  1  0
 22 21  1  0
 28 30  2  0
 14 12  1  0
  4  2  1  0
 12 10  1  0
  2  1  1  0
 10  9  1  0
  2  3  2  0
  8  9  1  0
  5 43  1  0
  5 44  1  0
 25 61  1  0
 25 62  1  0
 24 60  1  0
 26 63  1  1
 16 52  1  6
 33 70  1  6
 38 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
  7 45  1  0
  8 46  1  1
 12 47  1  1
 32 67  1  0
 32 68  1  0
 32 69  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306192119113D          

 77 79  0  0  0  0            999 V2000
    3.8038   -4.8099    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -4.2801    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -4.7761   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -3.1818    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5977    0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6528   -1.4419    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.4708    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.5000    1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -1.2692    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -0.7206    2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -1.1073    3.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4552    1.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1941    0.5910    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.1570    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2278   -0.8270   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    1.4496   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7065    2.4187    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    3.4732    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.3845    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    3.6570    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.2156   -1.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2082    1.4730   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    0.7504   -2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    2.2216   -3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    2.7690   -3.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5559    2.0161   -3.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7138    0.6657   -3.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.4606   -4.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.9854   -4.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.3210   -4.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.9534   -1.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1086    3.4202   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.1302   -0.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5318    1.7535   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.9391   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.7590   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.2800   -1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.0713    0.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5320   -0.3216    1.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5318   -4.0479    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -5.1101    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -5.6858    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -2.2317   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -3.3554   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.3356    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.2394    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.3336    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.9026    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.3581    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    1.3411    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.5105   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.8702   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    5.0157    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    3.7980    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    5.0165    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.1394   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.0945   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.9008   -3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.3277   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    2.3686   -4.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    2.6518   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    3.8422   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.5470   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.2753   -5.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.1414   -5.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.5983   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    3.4988    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.9922   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    3.9374   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.1192   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.4358   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    2.3208   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    1.0964   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.7728    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.3938    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.2941    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.5435    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0  0  0  0
 10 11  2  0  0  0  0
 16 21  1  0  0  0  0
 31 32  1  1  0  0  0
 21 31  1  0  0  0  0
 16 17  1  0  0  0  0
 31 33  1  0  0  0  0
 22 23  1  0  0  0  0
 33 38  1  0  0  0  0
 12 13  1  0  0  0  0
 38 39  1  0  0  0  0
 21 56  1  6  0  0  0
 39  6  1  0  0  0  0
 14 15  1  6  0  0  0
 31 26  1  0  0  0  0
 17 18  1  0  0  0  0
  8  7  1  0  0  0  0
 18 19  1  0  0  0  0
  6  7  2  0  0  0  0
 18 20  2  0  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 37  2  0  0  0  0
  8 14  1  0  0  0  0
 35 36  1  0  0  0  0
 25 24  1  0  0  0  0
  5  4  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 24 22  2  0  0  0  0
 28 29  1  0  0  0  0
 22 21  1  0  0  0  0
 28 30  2  0  0  0  0
 14 12  1  0  0  0  0
  4  2  1  0  0  0  0
 12 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 24 60  1  0  0  0  0
 26 63  1  1  0  0  0
 16 52  1  6  0  0  0
 33 70  1  6  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  1  0  0  0
 12 47  1  1  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 15 51  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024941

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])OC(=O)C([H])([H])[H])/C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O11/c1-14-8-10-21(36-17(4)30)27(7)22(37-18(5)31)11-9-20(13-35-16(3)29)12-23-28(34,15(2)26(33)39-23)25(24(14)27)38-19(6)32/h8,12,15,21-25,34H,9-11,13H2,1-7H3/b20-12+/t15-,21-,22-,23-,24+,25-,27+,28-/m0/s1

> <INCHI_KEY>
NGKKXRNDEPDKRK-GWZHTXLRSA-N

> <FORMULA>
C28H38O11

> <MOLECULAR_WEIGHT>
550.601

> <EXACT_MASS>
550.241412044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.2137160381795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,3S,4R,7S,8E,12S,13S,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,16-dien-9-yl]methyl acetate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.073728580999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349866944159817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9579681986244966

> <JCHEM_POLAR_SURFACE_AREA>
151.73

> <JCHEM_REFRACTIVITY>
135.10840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4R,7S,8E,12S,13S,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,16-dien-9-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    3.8038   -4.8099    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -4.2801    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -4.7761   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -3.1818    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5977    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.4419    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.4708    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.5000    1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -1.2692    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -0.7206    2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -1.1073    3.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4552    1.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1941    0.5910    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.1570    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2278   -0.8270   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    1.4496   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7065    2.4187    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    3.4732    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.3845    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    3.6570    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.2156   -1.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2082    1.4730   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    0.7504   -2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    2.2216   -3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    2.7690   -3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    2.0161   -3.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7138    0.6657   -3.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.4606   -4.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.9854   -4.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.3210   -4.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.9534   -1.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1086    3.4202   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.1302   -0.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5318    1.7535   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.9391   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.7590   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.2800   -1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.0713    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.3216    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -4.0479    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -5.1101    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -5.6858    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -2.2317   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -3.3554   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.3356    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.2394    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.3336    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.9026    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.3581    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    1.3411    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.5105   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.8702   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    5.0157    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    3.7980    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    5.0165    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.1394   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.0945   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.9008   -3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.3277   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    2.3686   -4.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    2.6518   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    3.8422   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.5470   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.2753   -5.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.1414   -5.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.5983   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    3.4988    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.9922   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    3.9374   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.1192   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.4358   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    2.3208   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    1.0964   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.7728    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.3938    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.2941    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.5435    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 10 11  2  0
 16 21  1  0
 31 32  1  1
 21 31  1  0
 16 17  1  0
 31 33  1  0
 22 23  1  0
 33 38  1  0
 12 13  1  0
 38 39  1  0
 21 56  1  6
 39  6  1  0
 14 15  1  6
 31 26  1  0
 17 18  1  0
  8  7  1  0
 18 19  1  0
  6  7  2  0
 18 20  2  0
  6  5  1  0
 34 35  1  0
 33 34  1  0
 35 37  2  0
  8 14  1  0
 35 36  1  0
 25 24  1  0
  5  4  1  0
 26 27  1  0
 25 26  1  0
 27 28  1  0
 24 22  2  0
 28 29  1  0
 22 21  1  0
 28 30  2  0
 14 12  1  0
  4  2  1  0
 12 10  1  0
  2  1  1  0
 10  9  1  0
  2  3  2  0
  8  9  1  0
  5 43  1  0
  5 44  1  0
 25 61  1  0
 25 62  1  0
 24 60  1  0
 26 63  1  1
 16 52  1  6
 33 70  1  6
 38 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
  7 45  1  0
  8 46  1  1
 12 47  1  1
 32 67  1  0
 32 68  1  0
 32 69  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.804  -4.810   1.751  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.919  -4.280   0.665  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.820  -4.776  -0.448  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.250  -3.182   1.107  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.391  -2.598   0.123  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.653  -1.442   0.774  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.693  -1.471   0.863  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.616  -0.500   1.543  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.352  -1.269   2.512  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.587  -0.721   2.668  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.406  -1.107   3.486  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.754   0.455   1.743  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.194   0.591   1.270  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.700   0.157   0.655  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.228  -0.827  -0.252  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.249   1.450  -0.132  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.706   2.419   0.790  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.494   3.473   1.153  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.750   4.385   2.080  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.644   3.657   0.783  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334   1.216  -1.433  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.208   1.473  -2.710  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.528   0.750  -2.857  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.813   2.222  -3.755  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.440   2.769  -3.926  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.556   2.016  -3.046  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.714   0.666  -3.551  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.709   0.461  -4.456  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.757  -0.985  -4.842  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.462   1.321  -4.889  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.110   1.953  -1.532  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.109   3.420  -1.037  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.253   1.130  -0.807  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.532   1.754  -1.129  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.553   0.939  -1.512  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.760   1.759  -1.851  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.504  -0.280  -1.579  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.215   1.071   0.726  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.532  -0.322   1.291  0.00  0.00           C+0
HETATM   40  H   UNK     0       4.532  -4.048   2.041  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.198  -5.110   2.610  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.345  -5.686   1.383  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.985  -2.232  -0.721  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.690  -3.355  -0.247  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.214  -2.336   0.446  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.069   0.239   2.132  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.478   1.334   2.336  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.836   0.903   2.102  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.599  -0.358   0.902  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.287   1.341   0.480  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.067  -0.510  -0.627  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.181   1.870  -0.517  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.065   5.016   1.509  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.200   3.798   2.821  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.464   5.016   2.615  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.122   0.139  -1.485  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.268   1.095  -2.132  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.975   0.901  -3.847  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.377  -0.328  -2.752  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.474   2.369  -4.608  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.155   2.652  -4.978  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.444   3.842  -3.709  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.513   2.547  -3.125  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.812  -1.275  -5.309  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.565  -1.141  -5.562  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.954  -1.598  -3.959  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.247   3.499   0.043  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.937   3.992  -1.472  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.817   3.937  -1.308  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.227   0.119  -1.224  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.527   2.436  -2.677  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.084   2.321  -0.971  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.572   1.096  -2.161  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.945   1.773   1.151  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.259   1.394   1.110  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.458  -0.294   2.386  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.584  -0.544   1.074  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   43   44                                             
CONECT    6   39    7    5                                                  
CONECT    7    8    6   45                                                  
CONECT    8    7   14    9   46                                             
CONECT    9   10    8                                                       
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   13   14   10   47                                             
CONECT   13   12   48   49   50                                             
CONECT   14   16   15    8   12                                             
CONECT   15   14   51                                                       
CONECT   16   14   21   17   52                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   53   54   55                                             
CONECT   20   18                                                            
CONECT   21   16   31   56   22                                             
CONECT   22   23   24   21                                                  
CONECT   23   22   57   58   59                                             
CONECT   24   25   22   60                                                  
CONECT   25   24   26   61   62                                             
CONECT   26   31   27   25   63                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   64   65   66                                             
CONECT   30   28                                                            
CONECT   31   32   21   33   26                                             
CONECT   32   31   67   68   69                                             
CONECT   33   31   38   34   70                                             
CONECT   34   35   33                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35   71   72   73                                             
CONECT   37   35                                                            
CONECT   38   33   39   74   75                                             
CONECT   39   38    6   76   77                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
    3.8038   -4.8099    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -4.2801    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -4.7761   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -3.1818    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5977    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.4419    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.4708    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.5000    1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -1.2692    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -0.7206    2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -1.1073    3.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4552    1.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1941    0.5910    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.1570    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2278   -0.8270   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    1.4496   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7065    2.4187    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    3.4732    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.3845    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    3.6570    0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.2156   -1.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2082    1.4730   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    0.7504   -2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    2.2216   -3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    2.7690   -3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    2.0161   -3.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7138    0.6657   -3.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.4606   -4.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.9854   -4.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.3210   -4.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.9534   -1.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1086    3.4202   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.1302   -0.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5318    1.7535   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.9391   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.7590   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.2800   -1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.0713    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.3216    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -4.0479    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -5.1101    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -5.6858    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -2.2317   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -3.3554   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.3356    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.2394    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.3336    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.9026    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.3581    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    1.3411    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.5105   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.8702   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    5.0157    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    3.7980    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    5.0165    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.1394   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.0945   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.9008   -3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.3277   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    2.3686   -4.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    2.6518   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    3.8422   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.5470   -3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.2753   -5.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.1414   -5.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.5983   -3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    3.4988    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.9922   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    3.9374   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.1192   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    2.4358   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    2.3208   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    1.0964   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.7728    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.3938    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.2941    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.5435    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 10 11  2  0
 16 21  1  0
 31 32  1  1
 21 31  1  0
 16 17  1  0
 31 33  1  0
 22 23  1  0
 33 38  1  0
 12 13  1  0
 38 39  1  0
 21 56  1  6
 39  6  1  0
 14 15  1  6
 31 26  1  0
 17 18  1  0
  8  7  1  0
 18 19  1  0
  6  7  2  0
 18 20  2  0
  6  5  1  0
 34 35  1  0
 33 34  1  0
 35 37  2  0
  8 14  1  0
 35 36  1  0
 25 24  1  0
  5  4  1  0
 26 27  1  0
 25 26  1  0
 27 28  1  0
 24 22  2  0
 28 29  1  0
 22 21  1  0
 28 30  2  0
 14 12  1  0
  4  2  1  0
 12 10  1  0
  2  1  1  0
 10  9  1  0
  2  3  2  0
  8  9  1  0
  5 43  1  0
  5 44  1  0
 25 61  1  0
 25 62  1  0
 24 60  1  0
 26 63  1  1
 16 52  1  6
 33 70  1  6
 38 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
  7 45  1  0
  8 46  1  1
 12 47  1  1
 32 67  1  0
 32 68  1  0
 32 69  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(1S,2S,3S,4R,7S,8E,12S,13S,14S)-2,12,14-Tris(acetyloxy)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0,]heptadeca-8,16-dien-9-yl]methyl acetic acid	Generator

Chemical Formula

C₂₈H₃₈O₁₁

Average Mass

550.6010 Da

Monoisotopic Mass

550.24141 Da

IUPAC Name

[(1S,2S,3S,4R,7S,8E,12S,13S,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,16-dien-9-yl]methyl acetate

Traditional Name

[(1S,2S,3S,4R,7S,8E,12S,13S,14S)-2,12,14-tris(acetyloxy)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,16-dien-9-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])OC(=O)C([H])([H])[H])/C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H38O11/c1-14-8-10-21(36-17(4)30)27(7)22(37-18(5)31)11-9-20(13-35-16(3)29)12-23-28(34,15(2)26(33)39-23)25(24(14)27)38-19(6)32/h8,12,15,21-25,34H,9-11,13H2,1-7H3/b20-12+/t15-,21-,22-,23-,24+,25-,27+,28-/m0/s1

InChI Key

NGKKXRNDEPDKRK-GWZHTXLRSA-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
Pachyclavularia violacea	JEOL database	Ito, H., et al, Chem. Pharm. Bull. 55, 1671 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Pentacarboxylic acid or derivatives
Gamma butyrolactone
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	2.43	ALOGPS
logP	1.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.11 m³·mol⁻¹	ChemAxon
Polarizability	56.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23076799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101446678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ito, H., et al. (2007). Ito, H., et al, Chem. Pharm. Bull. 55, 1671 (2007). Chem. Pharm. Bull..

Showing NP-Card for pachyclavulide H (NP0024941)

MOL for NP0024941 (pachyclavulide H)

3D MOL for NP0024941 (pachyclavulide H)

3D SDF for NP0024941 (pachyclavulide H)

3D-SDF for NP0024941 (pachyclavulide H)

PDB for NP0024941 (pachyclavulide H)

3D PDB for NP0024941 (pachyclavulide H)

SMILES for NP0024941 (pachyclavulide H)

INCHI for NP0024941 (pachyclavulide H)

Structure for NP0024941 (pachyclavulide H)

3D Structure for NP0024941 (pachyclavulide H)