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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:34:34 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036437

Secondary Accession Numbers

HMDB36437

Metabolite Identification

Common Name

Methyl lucidenate F

Description

Methyl lucidenate F belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Methyl lucidenate F.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241210292D          

 34 37  0  0  0  0            999 V2000
   -3.2494   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    1.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    2.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -2.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 34  1  0  0  0  0
M  END

HMDB0036437
     RDKit          3D
Methyl lucidenate F
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.5074   -2.8964   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.6541   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -0.4635   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -0.5009   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    0.8854   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    1.7229   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    1.0780    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    2.0530    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.8377   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    2.1187   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.3993    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    3.5085    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    1.1065    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.3616    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.7017    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.5771    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.5489    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -2.7762    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.0112   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.1203    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.5713    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.8744    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -0.0632    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -2.2561    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -2.9299   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527   -2.0760   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401   -2.6010   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.5979   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -0.1172   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039   -0.0563    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -0.2114   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    1.2516   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.6987    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    2.8150    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -2.8781   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -3.0781   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -3.7390   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    1.3784   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.8345   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.6681   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.7755   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    0.1547    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    2.7773    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    1.5453    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.6891    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.2575   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    2.0004   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    2.9230   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.0781    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.4814    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.9132    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.5901   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.7508   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -1.4763    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.0534    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.0327    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -0.6915    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.7685    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    0.3227    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -2.9227    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.3073    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -3.2013   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -3.8742    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -0.7015   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    0.9322   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.2006   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.2338   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -0.5858    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    1.0547    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -0.6436   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    1.8780   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.5871   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END


  Mrv0541 02241210292D          

 34 37  0  0  0  0            999 V2000
   -3.2494   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    1.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    2.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -1.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -2.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036437

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3

> <INCHI_KEY>
ZXYSCJISDAKHPX-UHFFFAOYSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.5977

> <EXACT_MASS>
470.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.50060754926325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.323425488666668

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.547233676234498

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.91577657271087

> <JCHEM_PKA_STRONGEST_BASIC>
-6.75838544173817

> <JCHEM_POLAR_SURFACE_AREA>
94.58000000000001

> <JCHEM_REFRACTIVITY>
127.63589999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036437
     RDKit          3D
Methyl lucidenate F
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.5074   -2.8964   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.6541   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -0.4635   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -0.5009   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    0.8854   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    1.7229   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    1.0780    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    2.0530    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.8377   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    2.1187   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.3993    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    3.5085    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    1.1065    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.3616    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.7017    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.5771    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.5489    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -2.7762    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.0112   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.1203    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.5713    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.8744    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -0.0632    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -2.2561    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -2.9299   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527   -2.0760   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401   -2.6010   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.5979   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -0.1172   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039   -0.0563    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -0.2114   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    1.2516   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.6987    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    2.8150    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -2.8781   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -3.0781   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -3.7390   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    1.3784   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.8345   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.6681   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.7755   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    0.1547    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    2.7773    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    1.5453    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.6891    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.2575   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    2.0004   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    2.9230   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.0781    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.4814    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.9132    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.5901   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.7508   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -1.4763    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.0534    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.0327    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -0.6915    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.7685    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    0.3227    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -2.9227    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.3073    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -3.2013   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -3.8742    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -0.7015   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    0.9322   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.2006   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.2338   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -0.5858    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    1.0547    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -0.6436   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    1.8780   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.5871   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.065  -1.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.065  -3.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.731  -4.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.399  -3.418   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.399  -1.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.731  -1.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.065  -4.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.733  -3.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.733  -1.876   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.065  -1.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.597  -1.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.597   0.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.733   1.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.065   0.428   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.054  -1.580   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.952  -0.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.054   0.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.054   2.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.717   3.213   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.391   3.213   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.728   2.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.065   3.213   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.402   2.441   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.065   4.756   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.533  -3.045   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.597   1.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.597  -2.650   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.399   1.194   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.597  -4.190   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.502  -5.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.960  -5.527   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.402  -4.190   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.399  -0.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.728   5.527   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   30   31                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   33                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   27                                             
CONECT   12   11   13   17   26                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   28                                                  
CONECT   15   11   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   34                                                       
CONECT   25   15                                                            
CONECT   26   12                                                            
CONECT   27   11                                                            
CONECT   28   14                                                            
CONECT   29    8                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    2                                                            
CONECT   33    5                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0036437
HETATM    1  C1  UNL     1       5.507  -2.896  -1.693  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.931  -1.654  -2.070  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.500  -0.464  -1.658  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.537  -0.501  -0.949  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.961   0.885  -1.997  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.797   1.723  -0.754  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.846   1.078   0.260  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.812   2.053   1.424  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.533   0.838  -0.368  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.882   2.119  -0.838  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.831   2.399   0.216  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.459   3.509   0.462  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.420   1.107   0.808  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.375   1.362   2.334  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.948   0.702   0.472  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.300  -0.577   0.392  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.274  -1.549   0.094  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.369  -2.776   0.271  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.979  -1.011  -0.467  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.491   0.120   0.446  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.002  -0.571   1.663  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.738  -0.874   0.592  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.201  -0.063   1.812  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.148  -2.256   0.821  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.862  -2.930  -0.326  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.953  -2.076  -0.869  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.940  -2.601  -1.327  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.811  -0.598  -0.842  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.188  -0.117  -2.245  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.804  -0.056   0.114  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.396  -0.211  -0.610  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.135   1.252  -0.640  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.024   1.699   0.219  1.00  0.00           C  
HETATM   34  O6  UNL     1      -1.986   2.815   0.693  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.600  -2.878  -1.929  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.422  -3.078  -0.607  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.042  -3.739  -2.220  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.794   1.378  -2.589  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.050   0.834  -2.604  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.807   1.668  -0.243  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.623   2.775  -0.921  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.366   0.155   0.583  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.994   2.777   1.357  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.827   1.545   2.408  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.749   2.689   1.439  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.744   0.257  -1.311  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.397   2.000  -1.827  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.620   2.923  -0.918  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.500   2.078   2.435  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.068   0.481   2.895  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.232   1.913   2.692  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.802  -0.590  -1.487  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.773  -1.751  -0.542  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.346  -1.476   1.836  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.007  -1.053   1.467  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.007   0.033   2.566  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.739  -0.692   2.544  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.838   0.768   1.560  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.310   0.323   2.383  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.374  -2.923   1.210  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.927  -2.307   1.658  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.217  -3.201  -1.179  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.333  -3.874   0.013  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.574  -0.701  -2.957  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.834   0.932  -2.288  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.272  -0.201  -2.424  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.823  -0.234  -0.337  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.848  -0.586   1.093  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.781   1.055   0.223  1.00  0.00           H  
HETATM   70  H36 UNL     1      -2.806  -0.644  -1.480  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.019   1.878  -0.396  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.862   1.587  -1.689  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   20   46
CONECT   10   11   47   48
CONECT   11   12   12   13
CONECT   13   14   15   20
CONECT   14   49   50   51
CONECT   15   16   16   33
CONECT   16   17   22
CONECT   17   18   18   19
CONECT   19   20   52   53
CONECT   20   21
CONECT   21   54   55   56
CONECT   22   23   24   31
CONECT   23   57   58   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   27   28
CONECT   28   29   30   31
CONECT   29   64   65   66
CONECT   30   67   68   69
CONECT   31   32   70
CONECT   32   33   71   72
CONECT   33   34   34
END

HMDB0036437
     RDKit          3D
Methyl lucidenate F
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.5074   -2.8964   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.6541   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -0.4635   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -0.5009   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    0.8854   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    1.7229   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    1.0780    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    2.0530    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.8377   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    2.1187   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.3993    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    3.5085    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    1.1065    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.3616    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.7017    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.5771    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.5489    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -2.7762    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.0112   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.1203    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.5713    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.8744    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -0.0632    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -2.2561    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -2.9299   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527   -2.0760   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401   -2.6010   -1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.5979   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -0.1172   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039   -0.0563    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -0.2114   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    1.2516   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.6987    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    2.8150    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -2.8781   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -3.0781   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -3.7390   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    1.3784   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.8345   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.6681   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.7755   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    0.1547    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    2.7773    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    1.5453    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.6891    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.2575   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    2.0004   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    2.9230   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.0781    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.4814    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.9132    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.5901   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.7508   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -1.4763    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.0534    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.0327    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -0.6915    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.7685    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    0.3227    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -2.9227    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -2.3073    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -3.2013   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -3.8742    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742   -0.7015   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    0.9322   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -0.2006   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.2338   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -0.5858    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    1.0547    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -0.6436   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    1.8780   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.5871   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl lucidenic acid F	Generator
(+)-Methyl lucidenic acid F	HMDB
Methyl 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid	Generator

Chemical Formula

C₂₈H₃₈O₆

Average Molecular Weight

470.5977

Monoisotopic Molecular Weight

470.266838948

IUPAC Name

methyl 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

Traditional Name

methyl 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

CAS Registry Number

98665-10-2

SMILES

COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3

InChI Key

ZXYSCJISDAKHPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
3-oxosteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Fatty acid ester
Cyclohexenone
Fatty acid methyl ester
Fatty acyl
Methyl ester
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036437)

Source

Endogenous

Endogenous (HMDB: HMDB0036437)

Plant

Plant (HMDB: HMDB0036437)

Animal

Animal (HMDB: HMDB0036437)

Exogenous

Food

Food (HMDB: HMDB0036437)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0036437)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036437)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036437)

Lipid metabolism pathway (HMDB: HMDB0036437)

Cellular process

Cell signaling (HMDB: HMDB0036437)

Biochemical process

Lipid transport (HMDB: HMDB0036437)

Role

Biological role

Energy source (HMDB: HMDB0036437)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036437)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 - 211 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	3.82	ALOGPS
logP	4.32	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	18.92	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.64 m³·mol⁻¹	ChemAxon
Polarizability	51.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.703	31661259
DarkChem	[M-H]-	205.145	31661259
DeepCCS	[M-2H]-	249.596	30932474
DeepCCS	[M+Na]+	225.021	30932474
AllCCS	[M+H]+	210.8	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.77 minutes	32390414
Predicted by Siyang on May 30, 2022	18.1117 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3300.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	296.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	249.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	714.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	859.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1460.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	628.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1766.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	207.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	296.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl lucidenate F	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	4486.9	Standard polar	33892256
Methyl lucidenate F	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3095.0	Standard non polar	33892256
Methyl lucidenate F	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3698.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl lucidenate F,1TMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3436.2	Semi standard non polar	33892256
Methyl lucidenate F,1TMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3331.2	Standard non polar	33892256
Methyl lucidenate F,1TMS,isomer #2	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3481.5	Semi standard non polar	33892256
Methyl lucidenate F,1TMS,isomer #2	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3463.3	Standard non polar	33892256
Methyl lucidenate F,1TMS,isomer #3	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3462.7	Semi standard non polar	33892256
Methyl lucidenate F,1TMS,isomer #3	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3375.0	Standard non polar	33892256
Methyl lucidenate F,1TMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3475.4	Semi standard non polar	33892256
Methyl lucidenate F,1TMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3475.5	Standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3276.0	Semi standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3358.9	Standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #2	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3250.1	Semi standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #2	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3250.1	Standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #3	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3310.9	Semi standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #3	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3323.5	Standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3306.8	Semi standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3370.1	Standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #5	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3325.7	Semi standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #5	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3472.1	Standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #6	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3307.5	Semi standard non polar	33892256
Methyl lucidenate F,2TMS,isomer #6	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3389.6	Standard non polar	33892256
Methyl lucidenate F,3TMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3148.3	Semi standard non polar	33892256
Methyl lucidenate F,3TMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3290.7	Standard non polar	33892256
Methyl lucidenate F,3TMS,isomer #2	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3200.0	Semi standard non polar	33892256
Methyl lucidenate F,3TMS,isomer #2	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3355.6	Standard non polar	33892256
Methyl lucidenate F,3TMS,isomer #3	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3192.2	Semi standard non polar	33892256
Methyl lucidenate F,3TMS,isomer #3	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3261.0	Standard non polar	33892256
Methyl lucidenate F,3TMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3177.6	Semi standard non polar	33892256
Methyl lucidenate F,3TMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3403.1	Standard non polar	33892256
Methyl lucidenate F,4TMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3140.1	Semi standard non polar	33892256
Methyl lucidenate F,4TMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3314.0	Standard non polar	33892256
Methyl lucidenate F,1TBDMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3680.8	Semi standard non polar	33892256
Methyl lucidenate F,1TBDMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3543.3	Standard non polar	33892256
Methyl lucidenate F,1TBDMS,isomer #2	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3721.3	Semi standard non polar	33892256
Methyl lucidenate F,1TBDMS,isomer #2	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3681.9	Standard non polar	33892256
Methyl lucidenate F,1TBDMS,isomer #3	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3716.8	Semi standard non polar	33892256
Methyl lucidenate F,1TBDMS,isomer #3	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3584.7	Standard non polar	33892256
Methyl lucidenate F,1TBDMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3696.8	Semi standard non polar	33892256
Methyl lucidenate F,1TBDMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3691.2	Standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3727.8	Semi standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3721.1	Standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #2	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3714.4	Semi standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #2	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3579.7	Standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #3	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3758.1	Semi standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #3	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3682.7	Standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3753.2	Semi standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3737.5	Standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #5	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3758.2	Semi standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #5	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3856.1	Standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #6	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3750.9	Semi standard non polar	33892256
Methyl lucidenate F,2TBDMS,isomer #6	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3748.8	Standard non polar	33892256
Methyl lucidenate F,3TBDMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3778.2	Semi standard non polar	33892256
Methyl lucidenate F,3TBDMS,isomer #1	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3762.4	Standard non polar	33892256
Methyl lucidenate F,3TBDMS,isomer #2	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3814.3	Semi standard non polar	33892256
Methyl lucidenate F,3TBDMS,isomer #2	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3858.1	Standard non polar	33892256
Methyl lucidenate F,3TBDMS,isomer #3	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3824.0	Semi standard non polar	33892256
Methyl lucidenate F,3TBDMS,isomer #3	COC(=O)CCC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3722.7	Standard non polar	33892256
Methyl lucidenate F,3TBDMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3802.4	Semi standard non polar	33892256
Methyl lucidenate F,3TBDMS,isomer #4	COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3910.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl lucidenate F GC-MS (Non-derivatized) - 70eV, Positive	splash10-055f-0004900000-d0a322e32712c919dd6e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl lucidenate F GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 10V, Positive-QTOF	splash10-0fki-0001900000-030781ba73c1f6edf729	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 20V, Positive-QTOF	splash10-0f9j-0004900000-5fc07d95673331c96587	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 40V, Positive-QTOF	splash10-0f9t-7639600000-cfedff58d81102e5d575	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 10V, Negative-QTOF	splash10-014i-0000900000-c41ffbd7e4c01968b4ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 20V, Negative-QTOF	splash10-014r-1000900000-191ddb834e03f6a35464	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 40V, Negative-QTOF	splash10-05fu-9130600000-f37fb4003efb1ec97700	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 10V, Negative-QTOF	splash10-014i-0000900000-d2f7ae6a63322288bd30	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 20V, Negative-QTOF	splash10-00lr-0007900000-0ef48bb13f5e11bc7561	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 40V, Negative-QTOF	splash10-07w9-0008900000-268f2d144b7c85d4d950	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 10V, Positive-QTOF	splash10-0079-3009700000-9621797d5c892a58e8fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 20V, Positive-QTOF	splash10-000i-2009100000-b03298e856040e724660	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl lucidenate F 40V, Positive-QTOF	splash10-0a4i-9125200000-daeab7e6618e3ab73517	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015324

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

73816115

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1855181

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl lucidenate F (HMDB0036437)

MOL for HMDB0036437 (Methyl lucidenate F)

3D MOL for HMDB0036437 (Methyl lucidenate F)

3D SDF for HMDB0036437 (Methyl lucidenate F)

3D-SDF for HMDB0036437 (Methyl lucidenate F)

PDB for HMDB0036437 (Methyl lucidenate F)

3D PDB for HMDB0036437 (Methyl lucidenate F)

SMILES for HMDB0036437 (Methyl lucidenate F)

INCHI for HMDB0036437 (Methyl lucidenate F)

Structure for HMDB0036437 (Methyl lucidenate F)

3D Structure for HMDB0036437 (Methyl lucidenate F)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra