NP-MRD: Showing NP-Card for Myrocin A (NP0005403)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:39:13 UTC

Updated at

2021-07-15 16:51:54 UTC

NP-MRD ID

NP0005403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myrocin A

Provided By

NPAtlas

Description

Myrocin A is found in Apiospora, Apiospora montagnei, Arthrinium arundinis and Arthrinium sacchari. Myrocin A was first documented in 2004 (PMID: 15217297). Based on a literature review very few articles have been published on myrocin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

 48 51  0  0  0  0            999 V2000
    5.6978   -0.6332    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.5672   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.1006   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4962    1.5417   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.6878   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.8782   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.6688   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.5801   -2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.4033   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.1881   -2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.4571   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.2942   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8044   -1.6038   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.5987   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.0517   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    0.9388   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.1992    0.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7394    1.4643    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2387    1.3097    1.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5047    1.8326    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6830    0.3966    0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6084   -0.3344    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2175   -1.4214    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    0.4125    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    1.3223    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0599    1.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337   -1.1332    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -0.1902    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.0301   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.1571    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.6996   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.8241   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.1375   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -3.1923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.4811   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -1.5263   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.7195   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    1.4618   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.3819    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.5939    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.2450    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.8308    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.5285    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    2.2914    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.4495   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -1.0082    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.6569    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.0254    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26  3  1  0  0  0  0
 22  6  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
 10 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    5.6978   -0.6332    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.5672   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.1006   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4962    1.5417   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.6878   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.8782   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.6688   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.5801   -2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.4033   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.1881   -2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.4571   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.2942   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8044   -1.6038   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.5987   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.0517   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    0.9388   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.1992    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    1.4643    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.3097    1.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5047    1.8326    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.3966    0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6084   -0.3344    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2175   -1.4214    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    0.4125    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    1.3223    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0599    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -1.1332    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -0.1902    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.0301   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.1571    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.6996   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.8241   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.1375   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -3.1923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.4811   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -1.5263   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.7195   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    1.4618   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.3819    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.5939    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.2450    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.8308    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.5285    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    2.2914    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.4495   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -1.0082    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.6569    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.0254    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26  3  1  0
 22  6  1  0
 21 11  1  0
 21 19  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  1
 20 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv1652306242118183D          

 48 51  0  0  0  0            999 V2000
    5.6978   -0.6332    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.5672   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.1006   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4962    1.5417   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.6878   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.8782   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.6688   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.5801   -2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.4033   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.1881   -2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.4571   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.2942   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8044   -1.6038   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.5987   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.0517   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    0.9388   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.1992    0.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7394    1.4643    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2387    1.3097    1.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5047    1.8326    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6830    0.3966    0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6084   -0.3344    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2175   -1.4214    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    0.4125    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    1.3223    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0599    1.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337   -1.1332    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -0.1902    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.0301   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.1571    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.6996   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.8241   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.1375   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -3.1923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.4811   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -1.5263   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.7195   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    1.4618   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.3819    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.5939    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.2450    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.8308    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.5285    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    2.2914    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.4495   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -1.0082    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.6569    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.0254    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26  3  1  0  0  0  0
 22  6  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
 10 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C2=C(O[H])C(=O)C3=C([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]3(O[H])[C@@]22C([H])([H])[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-4-17(2)8-11-13(22)14(23)15-18(3,16(24)25)6-5-10-7-19(10,15)20(11,26)12(21)9-17/h4,8,10,23,26H,1,5-7,9H2,2-3H3,(H,24,25)/t10-,17+,18-,19-,20-/m1/s1

> <INCHI_KEY>
XKJPVKHJPNQLKG-KPHJKFSFSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.16476034450754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadeca-6,9-diene-11-carboxylic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.6993655236666667

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.238418875145614

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.015119879772133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7839536540361562

> <JCHEM_POLAR_SURFACE_AREA>
111.90000000000002

> <JCHEM_REFRACTIVITY>
93.8808

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadeca-6,9-diene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    5.6978   -0.6332    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.5672   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.1006   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4962    1.5417   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.6878   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.8782   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.6688   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.5801   -2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.4033   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.1881   -2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.4571   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.2942   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8044   -1.6038   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.5987   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.0517   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    0.9388   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.1992    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    1.4643    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.3097    1.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5047    1.8326    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.3966    0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6084   -0.3344    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2175   -1.4214    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    0.4125    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    1.3223    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0599    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -1.1332    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -0.1902    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.0301   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.1571    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.6996   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.8241   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.1375   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -3.1923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.4811   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -1.5263   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.7195   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    1.4618   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.3819    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.5939    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.2450    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.8308    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.5285    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    2.2914    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.4495   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -1.0082    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.6569    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.0254    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26  3  1  0
 22  6  1  0
 21 11  1  0
 21 19  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  1
 20 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  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       5.698  -0.633   0.416  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.756  -0.567  -0.508  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.451   0.101  -0.310  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.496   1.542  -0.746  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.421  -0.688  -1.036  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.204  -0.878  -0.640  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.283  -1.669  -1.432  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.706  -2.580  -2.223  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.139  -1.403  -1.308  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.004  -2.188  -2.090  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.578  -0.457  -0.489  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.055  -0.294  -0.456  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.804  -1.604  -0.689  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.533   0.599  -1.537  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.705   1.052  -2.350  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.861   0.939  -1.668  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.437   0.199   0.908  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.739   1.464   1.266  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.239   1.310   1.263  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.505   1.833   0.013  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.683   0.397   0.300  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.608  -0.334   0.640  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.218  -1.421   1.457  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.623   0.413   1.338  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.396   1.322   2.081  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.057   0.060   1.149  0.00  0.00           C+0
HETATM   27  H   UNK     0       6.634  -1.133   0.221  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.561  -0.190   1.393  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.950  -1.030  -1.468  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.749   2.157   0.160  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.243   1.700  -1.562  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.486   1.824  -1.100  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.748  -1.137  -1.987  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.870  -3.192  -2.115  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.305  -2.481  -0.246  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.760  -1.526  -0.069  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.186  -1.720  -1.710  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.400   1.462  -1.012  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.527   0.382   0.940  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.196  -0.594   1.641  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.008   2.245   0.518  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.119   1.831   2.239  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.802   1.529   2.253  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.502   2.291   0.167  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.127   2.450  -0.626  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.093  -1.008   2.302  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.744   0.657   1.763  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.139  -1.025   1.452  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4    5   26                                             
CONECT    4    3   30   31   32                                             
CONECT    5    3    6   33                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   34                                                       
CONECT   11    9   12   21                                                  
CONECT   12   11   13   14   17                                             
CONECT   13   12   35   36   37                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   38                                                       
CONECT   17   12   18   39   40                                             
CONECT   18   17   19   41   42                                             
CONECT   19   18   20   21   43                                             
CONECT   20   19   21   44   45                                             
CONECT   21   20   22   11   19                                             
CONECT   22   21   23   24    6                                             
CONECT   23   22   46                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    3   47   48                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    5.6978   -0.6332    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.5672   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    0.1006   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4962    1.5417   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.6878   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.8782   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -1.6688   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.5801   -2.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.4033   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.1881   -2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.4571   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.2942   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8044   -1.6038   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.5987   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.0517   -2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    0.9388   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.1992    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    1.4643    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.3097    1.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5047    1.8326    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.3966    0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6084   -0.3344    0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2175   -1.4214    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    0.4125    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    1.3223    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0599    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -1.1332    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614   -0.1902    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.0301   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.1571    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.6996   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.8241   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.1375   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -3.1923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.4811   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -1.5263   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.7195   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    1.4618   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.3819    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.5939    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.2450    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.8308    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.5285    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    2.2914    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.4495   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -1.0082    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.6569    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.0254    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26  3  1  0
 22  6  1  0
 21 11  1  0
 21 19  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  1
 20 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2R,5S,11R,14R)-5-Ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.0,.0,]pentadeca-6,9-diene-11-carboxylate	Generator

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadeca-6,9-diene-11-carboxylic acid

Traditional Name

(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadeca-6,9-diene-11-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@]1(CC(=O)[C@]2(O)C(=C1)C(=O)C(O)=C1[C@]22C[C@H]2CC[C@@]1(C)C(O)=O)C=C

InChI Identifier

InChI=1S/C20H22O6/c1-4-17(2)8-11-13(22)14(23)15-18(3,16(24)25)6-5-10-7-19(10,15)20(11,26)12(21)9-17/h4,8,10,23,26H,1,5-7,9H2,2-3H3,(H,24,25)/t10-,17+,18-,19-,20-/m1/s1

InChI Key

XKJPVKHJPNQLKG-KPHJKFSFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Deuterated methanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Deuterated methanol , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Deuterated methanol , 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
Apiospora	NPAtlas	15217297
Apiospora montagnei	Fungi	KNApSAcK
Arthrinium arundinis	LOTUS Database	35616633
Arthrinium sacchari	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	1.28	ALOGPS
logP	1.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.88 m³·mol⁻¹	ChemAxon
Polarizability	36.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010838

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044950

Chemspider ID

9569134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11394232

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Klemke C, Kehraus S, Wright AD, Konig GM: New secondary metabolites from the marine endophytic fungus Apiospora montagnei. J Nat Prod. 2004 Jun;67(6):1058-63. doi: 10.1021/np034061x. [PubMed:15217297 ]

Showing NP-Card for Myrocin A (NP0005403)

MOL for NP0005403 (Myrocin A)

3D MOL for NP0005403 (Myrocin A)

3D SDF for NP0005403 (Myrocin A)

3D-SDF for NP0005403 (Myrocin A)

PDB for NP0005403 (Myrocin A)

3D PDB for NP0005403 (Myrocin A)

SMILES for NP0005403 (Myrocin A)

INCHI for NP0005403 (Myrocin A)

Structure for NP0005403 (Myrocin A)

3D Structure for NP0005403 (Myrocin A)