NP-MRD: Showing NP-Card for munronoid F (NP0041052)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:03:58 UTC

Updated at

2021-06-30 00:15:20 UTC

NP-MRD ID

NP0041052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

munronoid F

Provided By

JEOL Database JEOL Logo

Description

munronoid F is found in Munronia unifoliolata Oliv. munronoid F was first documented in 2012 (Ge, Y.-H., et al.). Based on a literature review very few articles have been published on Munronoid F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101033D          

 80 84  0  0  0  0            999 V2000
    2.0494   -1.3925    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.0055    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8631    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.1611    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.4737    0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2906    1.4201    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5322    1.1358    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    2.2016    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.7590    4.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.3574    2.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.3367    1.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2565    0.1031    2.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5119   -0.7465    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.3958    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -0.5793    2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -1.7954    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.8568    2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -1.6838    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -0.6574   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.5641    0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2022    1.7316    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    0.7702   -1.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7574    0.9167   -2.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8116    1.4235   -3.6780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3321    1.1432   -3.4035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0157   -0.3654   -3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    1.7356   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    2.2655   -2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    2.1866   -3.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855    3.4298   -3.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    3.3330   -3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    1.9736   -4.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751    1.3960   -5.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9180    2.2653   -6.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7194    1.8595   -7.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    1.3116   -7.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.9458   -9.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.2602   -6.6592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9920    1.8065   -0.8986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4931    3.2724   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -2.1033    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.5880   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.5082    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    2.2270    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    2.3888    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.4811    5.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.9155    4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    2.5803    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.6162    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.1794    4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.6103    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -1.1456    4.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    1.9840    3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.1556    4.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.0354    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -2.5026   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.7032   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    1.4534    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    2.0424   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.6141    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.2073   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    1.5682   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.0676   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    0.9838   -4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5037   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.5651   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.7820   -4.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.9534   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.7618   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.3583   -3.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.9976   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    2.9617   -4.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.4114   -5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    3.3350   -6.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.0998   -6.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.0962   -6.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3069   -6.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    3.5235    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    3.9798   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.5101   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  1  0  0  0
 33 34  1  0  0  0  0
 16 17  2  0  0  0  0
 20 19  1  0  0  0  0
 12 13  1  1  0  0  0
 20 11  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 33  1  0  0  0  0
 39 22  1  0  0  0  0
 12 14  1  0  0  0  0
 22 23  1  0  0  0  0
 12 15  1  0  0  0  0
 39  5  1  0  0  0  0
 22 20  1  0  0  0  0
 11  6  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
 39 27  1  0  0  0  0
  5  4  1  0  0  0  0
 27 28  2  0  0  0  0
 25 24  1  0  0  0  0
 25 27  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  2  3  2  0  0  0  0
 29 32  1  0  0  0  0
 20 21  1  1  0  0  0
 32 25  1  0  0  0  0
 36 37  2  0  0  0  0
 18 16  1  0  0  0  0
 39 40  1  1  0  0  0
 32 33  1  0  0  0  0
 29 30  1  0  0  0  0
  8 10  2  0  0  0  0
 30 31  1  0  0  0  0
 11 49  1  6  0  0  0
 19 57  1  0  0  0  0
 18 56  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 29 70  1  1  0  0  0
 32 72  1  6  0  0  0
 33 73  1  1  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 22 61  1  6  0  0  0
  6 45  1  1  0  0  0
  5 44  1  1  0  0  0
 28 69  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 31 71  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    2.0494   -1.3925    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.0055    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8631    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.1611    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.4737    0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2906    1.4201    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5322    1.1358    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    2.2016    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.7590    4.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.3574    2.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.3367    1.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2565    0.1031    2.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5119   -0.7465    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.3958    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -0.5793    2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -1.7954    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.8568    2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -1.6838    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -0.6574   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.5641    0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2022    1.7316    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    0.7702   -1.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7574    0.9167   -2.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.4235   -3.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    1.1432   -3.4035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0157   -0.3654   -3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    1.7356   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    2.2655   -2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    2.1866   -3.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855    3.4298   -3.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    3.3330   -3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    1.9736   -4.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751    1.3960   -5.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9180    2.2653   -6.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    1.8595   -7.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    1.3116   -7.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.9458   -9.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.2602   -6.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.8065   -0.8986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4931    3.2724   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -2.1033    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.5880   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.5082    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    2.2270    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    2.3888    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.4811    5.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.9155    4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    2.5803    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.6162    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.1794    4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.6103    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -1.1456    4.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    1.9840    3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.1556    4.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.0354    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -2.5026   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.7032   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    1.4534    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    2.0424   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.6141    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.2073   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    1.5682   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.0676   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    0.9838   -4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5037   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.5651   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.7820   -4.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.9534   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.7618   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.3583   -3.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.9976   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    2.9617   -4.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.4114   -5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    3.3350   -6.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.0998   -6.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.0962   -6.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3069   -6.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    3.5235    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    3.9798   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.5101   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  1
 33 34  1  0
 16 17  2  0
 20 19  1  0
 12 13  1  1
 20 11  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  0
 38 33  1  0
 39 22  1  0
 12 14  1  0
 22 23  1  0
 12 15  1  0
 39  5  1  0
 22 20  1  0
 11  6  1  0
  6  5  1  0
 23 24  1  0
  6  7  1  0
 39 27  1  0
  5  4  1  0
 27 28  2  0
 25 24  1  0
 25 27  1  0
  7  8  1  0
 19 18  2  0
  8  9  1  0
 11 12  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
 28 29  1  0
  2  3  2  0
 29 32  1  0
 20 21  1  1
 32 25  1  0
 36 37  2  0
 18 16  1  0
 39 40  1  1
 32 33  1  0
 29 30  1  0
  8 10  2  0
 30 31  1  0
 11 49  1  6
 19 57  1  0
 18 56  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 29 70  1  1
 32 72  1  6
 33 73  1  1
 26 66  1  0
 26 67  1  0
 26 68  1  0
 34 74  1  0
 34 75  1  0
 38 76  1  0
 38 77  1  0
 22 61  1  6
  6 45  1  1
  5 44  1  1
 28 69  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 31 71  1  0
M  END


  Mrv1652306212101033D          

 80 84  0  0  0  0            999 V2000
    2.0494   -1.3925    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.0055    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8631    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.1611    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.4737    0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2906    1.4201    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5322    1.1358    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    2.2016    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.7590    4.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.3574    2.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.3367    1.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2565    0.1031    2.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5119   -0.7465    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.3958    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -0.5793    2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -1.7954    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.8568    2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -1.6838    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -0.6574   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.5641    0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2022    1.7316    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    0.7702   -1.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7574    0.9167   -2.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8116    1.4235   -3.6780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3321    1.1432   -3.4035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0157   -0.3654   -3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    1.7356   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    2.2655   -2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    2.1866   -3.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855    3.4298   -3.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    3.3330   -3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    1.9736   -4.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751    1.3960   -5.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9180    2.2653   -6.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7194    1.8595   -7.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    1.3116   -7.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.9458   -9.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.2602   -6.6592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9920    1.8065   -0.8986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4931    3.2724   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -2.1033    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.5880   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.5082    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    2.2270    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    2.3888    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.4811    5.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.9155    4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    2.5803    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.6162    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.1794    4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.6103    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -1.1456    4.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    1.9840    3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.1556    4.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.0354    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -2.5026   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.7032   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    1.4534    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    2.0424   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.6141    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.2073   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    1.5682   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.0676   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    0.9838   -4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5037   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.5651   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.7820   -4.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.9534   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.7618   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.3583   -3.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.9976   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    2.9617   -4.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.4114   -5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    3.3350   -6.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.0998   -6.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.0962   -6.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3069   -6.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    3.5235    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    3.9798   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.5101   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  1  0  0  0
 33 34  1  0  0  0  0
 16 17  2  0  0  0  0
 20 19  1  0  0  0  0
 12 13  1  1  0  0  0
 20 11  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 33  1  0  0  0  0
 39 22  1  0  0  0  0
 12 14  1  0  0  0  0
 22 23  1  0  0  0  0
 12 15  1  0  0  0  0
 39  5  1  0  0  0  0
 22 20  1  0  0  0  0
 11  6  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
 39 27  1  0  0  0  0
  5  4  1  0  0  0  0
 27 28  2  0  0  0  0
 25 24  1  0  0  0  0
 25 27  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  2  3  2  0  0  0  0
 29 32  1  0  0  0  0
 20 21  1  1  0  0  0
 32 25  1  0  0  0  0
 36 37  2  0  0  0  0
 18 16  1  0  0  0  0
 39 40  1  1  0  0  0
 32 33  1  0  0  0  0
 29 30  1  0  0  0  0
  8 10  2  0  0  0  0
 30 31  1  0  0  0  0
 11 49  1  6  0  0  0
 19 57  1  0  0  0  0
 18 56  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 29 70  1  1  0  0  0
 32 72  1  6  0  0  0
 33 73  1  1  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 22 61  1  6  0  0  0
  6 45  1  1  0  0  0
  5 44  1  1  0  0  0
 28 69  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OO[C@@]1([H])C([H])=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3([H])[C@]4(C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]23C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@]1([H])C([H])([H])OC(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O10/c1-15(31)37-24-25-27(3,4)39-21(33)9-11-29(25,6)19-8-10-28(5)20(30(19,7)26(24)38-16(2)32)13-18(40-35)23(28)17-12-22(34)36-14-17/h9,11,13,17-19,23-26,35H,8,10,12,14H2,1-7H3/t17-,18-,19+,23+,24+,25-,26+,28+,29+,30+/m0/s1

> <INCHI_KEY>
MAIJHEYELHRAMV-RDPRBEQYSA-N

> <FORMULA>
C30H40O10

> <MOLECULAR_WEIGHT>
560.64

> <EXACT_MASS>
560.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.321662138717116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,8S,9R,10S,11R,14S,15S,16S)-10-(acetyloxy)-14-hydroperoxy-2,7,7,11,16-pentamethyl-5-oxo-15-[(3R)-5-oxooxolan-3-yl]-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-9-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.4565438649999995

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71103061169171

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237395210446061

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
140.94270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,8S,9R,10S,11R,14S,15S,16S)-10-(acetyloxy)-14-hydroperoxy-2,7,7,11,16-pentamethyl-5-oxo-15-[(3R)-5-oxooxolan-3-yl]-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    2.0494   -1.3925    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.0055    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8631    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.1611    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.4737    0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2906    1.4201    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5322    1.1358    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    2.2016    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.7590    4.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.3574    2.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.3367    1.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2565    0.1031    2.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5119   -0.7465    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.3958    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -0.5793    2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -1.7954    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.8568    2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -1.6838    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -0.6574   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.5641    0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2022    1.7316    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    0.7702   -1.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7574    0.9167   -2.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.4235   -3.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    1.1432   -3.4035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0157   -0.3654   -3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    1.7356   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    2.2655   -2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    2.1866   -3.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855    3.4298   -3.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    3.3330   -3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    1.9736   -4.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751    1.3960   -5.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9180    2.2653   -6.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    1.8595   -7.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    1.3116   -7.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.9458   -9.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.2602   -6.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.8065   -0.8986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4931    3.2724   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -2.1033    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.5880   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.5082    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    2.2270    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    2.3888    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.4811    5.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.9155    4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    2.5803    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.6162    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.1794    4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.6103    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -1.1456    4.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    1.9840    3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.1556    4.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.0354    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -2.5026   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.7032   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    1.4534    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    2.0424   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.6141    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.2073   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    1.5682   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.0676   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    0.9838   -4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5037   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.5651   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.7820   -4.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.9534   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.7618   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.3583   -3.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.9976   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    2.9617   -4.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.4114   -5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    3.3350   -6.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.0998   -6.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.0962   -6.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3069   -6.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    3.5235    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    3.9798   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.5101   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  1
 33 34  1  0
 16 17  2  0
 20 19  1  0
 12 13  1  1
 20 11  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  0
 38 33  1  0
 39 22  1  0
 12 14  1  0
 22 23  1  0
 12 15  1  0
 39  5  1  0
 22 20  1  0
 11  6  1  0
  6  5  1  0
 23 24  1  0
  6  7  1  0
 39 27  1  0
  5  4  1  0
 27 28  2  0
 25 24  1  0
 25 27  1  0
  7  8  1  0
 19 18  2  0
  8  9  1  0
 11 12  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
 28 29  1  0
  2  3  2  0
 29 32  1  0
 20 21  1  1
 32 25  1  0
 36 37  2  0
 18 16  1  0
 39 40  1  1
 32 33  1  0
 29 30  1  0
  8 10  2  0
 30 31  1  0
 11 49  1  6
 19 57  1  0
 18 56  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 29 70  1  1
 32 72  1  6
 33 73  1  1
 26 66  1  0
 26 67  1  0
 26 68  1  0
 34 74  1  0
 34 75  1  0
 38 76  1  0
 38 77  1  0
 22 61  1  6
  6 45  1  1
  5 44  1  1
 28 69  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 31 71  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.049  -1.393   0.602  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.571   0.006   0.845  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.215   0.863   1.431  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.326   0.161   0.322  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.295   1.474   0.446  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.291   1.420   1.626  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.532   1.136   2.823  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.109   2.202   3.386  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.904   1.759   4.574  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.020   3.357   2.996  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.395   0.337   1.424  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.256   0.103   2.736  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.512  -0.747   3.796  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.706   1.396   3.442  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.488  -0.579   2.416  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.355  -1.795   1.849  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.278  -2.857   2.442  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.508  -1.684   0.397  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.061  -0.657  -0.341  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.201   0.564   0.053  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.202   1.732   0.163  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.142   0.770  -1.143  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.757   0.917  -2.575  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.812   1.424  -3.678  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.332   1.143  -3.404  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.016  -0.365  -3.468  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.025   1.736  -2.050  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.262   2.265  -2.080  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.876   2.187  -3.440  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.486   3.430  -3.777  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.876   3.333  -3.352  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.625   1.974  -4.323  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.975   1.396  -5.705  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.918   2.265  -6.521  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.719   1.859  -7.876  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.477   1.312  -7.998  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.018   0.946  -9.051  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.196   1.260  -6.659  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.992   1.807  -0.899  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.493   3.272  -0.883  0.00  0.00           C+0
HETATM   41  H   UNK     0       1.384  -2.103   1.098  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.089  -1.588  -0.473  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.056  -1.508   1.014  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.474   2.227   0.653  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.782   2.389   1.753  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.229   1.481   5.387  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.544   0.916   4.303  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.545   2.580   4.907  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.862  -0.616   1.278  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.759  -0.179   4.348  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.015  -1.610   3.341  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.218  -1.146   4.535  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.866   1.984   3.823  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.351   1.156   4.297  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.309   2.035   2.797  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.057  -2.503  -0.056  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.376  -0.703  -1.382  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.077   1.453   0.763  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.600   2.042  -0.806  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.773   2.614   0.636  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.640  -0.207  -1.172  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.635   1.568  -2.570  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.112  -0.068  -2.904  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.122   0.984  -4.633  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.971   2.504  -3.795  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.049  -0.565  -3.300  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.280  -0.782  -4.445  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.561  -0.953  -2.728  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.753   2.762  -1.254  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.591   1.358  -3.514  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.821   3.998  -2.640  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.169   2.962  -4.503  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.450   0.411  -5.596  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.694   3.335  -6.446  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.965   2.100  -6.248  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.899   2.096  -6.588  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.715   0.307  -6.533  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.077   3.523   0.001  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.654   3.980  -0.884  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.112   3.510  -1.754  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   39    6    4   44                                             
CONECT    6   11    5    7   45                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   46   47   48                                             
CONECT   10    8                                                            
CONECT   11   20    6   12   49                                             
CONECT   12   13   14   15   11                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   53   54   55                                             
CONECT   15   12   16                                                       
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   19   16   56                                                  
CONECT   19   20   18   57                                                  
CONECT   20   19   11   22   21                                             
CONECT   21   20   58   59   60                                             
CONECT   22   39   23   20   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   23   25   64   65                                             
CONECT   25   26   24   27   32                                             
CONECT   26   25   66   67   68                                             
CONECT   27   39   28   25                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   32   30   70                                             
CONECT   30   29   31                                                       
CONECT   31   30   71                                                       
CONECT   32   29   25   33   72                                             
CONECT   33   34   38   32   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   34   36                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   33   76   77                                             
CONECT   39   22    5   27   40                                             
CONECT   40   39   78   79   80                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    2.0494   -1.3925    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.0055    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8631    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.1611    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.4737    0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2906    1.4201    1.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5322    1.1358    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    2.2016    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.7590    4.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    3.3574    2.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.3367    1.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2565    0.1031    2.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5119   -0.7465    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.3958    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -0.5793    2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -1.7954    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.8568    2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -1.6838    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -0.6574   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.5641    0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2022    1.7316    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    0.7702   -1.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7574    0.9167   -2.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.4235   -3.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    1.1432   -3.4035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0157   -0.3654   -3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    1.7356   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    2.2655   -2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    2.1866   -3.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855    3.4298   -3.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    3.3330   -3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    1.9736   -4.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751    1.3960   -5.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9180    2.2653   -6.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    1.8595   -7.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    1.3116   -7.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.9458   -9.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.2602   -6.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.8065   -0.8986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4931    3.2724   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -2.1033    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.5880   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.5082    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    2.2270    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    2.3888    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.4811    5.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.9155    4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    2.5803    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.6162    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.1794    4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.6103    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -1.1456    4.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    1.9840    3.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.1556    4.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.0354    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -2.5026   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.7032   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    1.4534    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    2.0424   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    2.6141    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.2073   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    1.5682   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.0676   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    0.9838   -4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5037   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.5651   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.7820   -4.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.9534   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.7618   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.3583   -3.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.9976   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    2.9617   -4.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.4114   -5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    3.3350   -6.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.0998   -6.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.0962   -6.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3069   -6.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    3.5235    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    3.9798   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.5101   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  1
 33 34  1  0
 16 17  2  0
 20 19  1  0
 12 13  1  1
 20 11  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  0
 38 33  1  0
 39 22  1  0
 12 14  1  0
 22 23  1  0
 12 15  1  0
 39  5  1  0
 22 20  1  0
 11  6  1  0
  6  5  1  0
 23 24  1  0
  6  7  1  0
 39 27  1  0
  5  4  1  0
 27 28  2  0
 25 24  1  0
 25 27  1  0
  7  8  1  0
 19 18  2  0
  8  9  1  0
 11 12  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
 28 29  1  0
  2  3  2  0
 29 32  1  0
 20 21  1  1
 32 25  1  0
 36 37  2  0
 18 16  1  0
 39 40  1  1
 32 33  1  0
 29 30  1  0
  8 10  2  0
 30 31  1  0
 11 49  1  6
 19 57  1  0
 18 56  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 29 70  1  1
 32 72  1  6
 33 73  1  1
 26 66  1  0
 26 67  1  0
 26 68  1  0
 34 74  1  0
 34 75  1  0
 38 76  1  0
 38 77  1  0
 22 61  1  6
  6 45  1  1
  5 44  1  1
 28 69  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 31 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₀

Average Mass

560.6400 Da

Monoisotopic Mass

560.26215 Da

IUPAC Name

(1R,2R,8S,9R,10S,11R,14S,15S,16S)-10-(acetyloxy)-14-hydroperoxy-2,7,7,11,16-pentamethyl-5-oxo-15-[(3R)-5-oxooxolan-3-yl]-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-9-yl acetate

Traditional Name

(1R,2R,8S,9R,10S,11R,14S,15S,16S)-10-(acetyloxy)-14-hydroperoxy-2,7,7,11,16-pentamethyl-5-oxo-15-[(3R)-5-oxooxolan-3-yl]-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OO[C@@]1([H])C([H])=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3([H])[C@]4(C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]23C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@]1([H])C([H])([H])OC(=O)C1([H])[H]

InChI Identifier

InChI=1S/C30H40O10/c1-15(31)37-24-25-27(3,4)39-21(33)9-11-29(25,6)19-8-10-28(5)20(30(19,7)26(24)38-16(2)32)13-18(40-35)23(28)17-12-22(34)36-14-17/h9,11,13,17-19,23-26,35H,8,10,12,14H2,1-7H3/t17-,18-,19+,23+,24+,25-,26+,28+,29+,30+/m0/s1

InChI Key

MAIJHEYELHRAMV-RDPRBEQYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Munronia unifoliolata Oliv	JEOL database	Ge, Y.-H., et al, Tetrahedron 68, 566 (2012)

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	3.09	ALOGPS
logP	2.46	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.94 m³·mol⁻¹	ChemAxon
Polarizability	58.32 Å³	ChemAxon
Number of Rings	5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101568414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ge, Y.-H., et al. (2012). Ge, Y.-H., et al, Tetrahedron 68, 566 (2012). Tetrahedron.

Showing NP-Card for munronoid F (NP0041052)

MOL for NP0041052 (munronoid F)

3D MOL for NP0041052 (munronoid F)

3D SDF for NP0041052 (munronoid F)

3D-SDF for NP0041052 (munronoid F)

PDB for NP0041052 (munronoid F)

3D PDB for NP0041052 (munronoid F)

SMILES for NP0041052 (munronoid F)

INCHI for NP0041052 (munronoid F)

Structure for NP0041052 (munronoid F)

3D Structure for NP0041052 (munronoid F)