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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:39:07 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038352

Secondary Accession Numbers

HMDB38352

Metabolite Identification

Common Name

Lucidenic acid N

Description

Lucidenic acid N, also known as lucidenate N, 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 Lucidenic acid N.

Structure

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

  Mrv0541 02241215442D          

 33 36  0  0  0  0            999 V2000
   -3.2464   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    2.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.0282    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  1  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  1  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
M  END

HMDB0038352
     RDKit          3D
Lucidenic acid N
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.1607    2.1238   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.6591   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.4116    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -1.0783    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699   -1.3042    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.3418    2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -2.5883    2.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.1885   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -0.0915   -2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.5317   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    0.7757   -3.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.8038   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    2.2357   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.2929   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.2081    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.5876    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.0988    2.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.3832    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.0840   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -1.4857   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.2631    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.6844    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.5299    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.4384    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.6646    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    1.9469    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.3221   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -1.7268    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.0954   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.0819   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.8151   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.0474   -2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    1.0868   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    2.5333   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.7212   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.2278   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.3217   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    0.8735    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    0.8523    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -1.5666    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.4925    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -3.2102    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.2552   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.0893   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.4647   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    2.8187   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    2.6649   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    2.5288    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.2399    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.4752    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -1.8265    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -1.5544   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -2.2599   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -2.0432    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -1.6795    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -2.3883    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    1.6053    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.0606    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.2166    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -0.5308    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    0.5698    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    2.1558   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -2.4832   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -2.0387   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.8950    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    0.8616   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -0.7971   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    0.5517   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    1.0173   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -1.8484   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -0.8249   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.6608   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    1.8633   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
M  END

  Mrv0541 02241215442D          

 33 36  0  0  0  0            999 V2000
   -3.2464   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    2.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.0282    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  1  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  1  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
M  END
> <DATABASE_ID>
HMDB0038352

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)

> <INCHI_KEY>
YBGBNHHXOJXFNM-UHFFFAOYSA-N

> <FORMULA>
C27H40O6

> <MOLECULAR_WEIGHT>
460.6029

> <EXACT_MASS>
460.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.935895407244665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.050476021333335

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.514662205098585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.221206498561626

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070085967614115

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
124.51139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038352
     RDKit          3D
Lucidenic acid N
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.1607    2.1238   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.6591   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.4116    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -1.0783    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699   -1.3042    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.3418    2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -2.5883    2.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.1885   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -0.0915   -2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.5317   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    0.7757   -3.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.8038   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    2.2357   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.2929   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.2081    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.5876    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.0988    2.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.3832    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.0840   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -1.4857   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.2631    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.6844    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.5299    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.4384    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.6646    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    1.9469    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.3221   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -1.7268    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.0954   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.0819   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.8151   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.0474   -2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    1.0868   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    2.5333   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.7212   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.2278   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.3217   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    0.8735    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    0.8523    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -1.5666    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.4925    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -3.2102    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.2552   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.0893   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.4647   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    2.8187   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    2.6649   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    2.5288    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.2399    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.4752    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -1.8265    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -1.5544   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -2.2599   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -2.0432    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -1.6795    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -2.3883    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    1.6053    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.0606    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.2166    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -0.5308    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    0.5698    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    2.1558   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -2.4832   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -2.0387   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.8950    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    0.8616   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -0.7971   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    0.5517   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    1.0173   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -1.8484   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -0.8249   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.6608   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    1.8633   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  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      -6.060  -1.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.060  -3.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.727  -3.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.396  -3.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.396  -1.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.727  -0.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.063  -3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.732  -3.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.732  -1.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.063  -0.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.596  -0.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.596   0.813   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.732   1.579   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.063   0.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.052  -1.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.949   0.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.052   1.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.052   2.824   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.717   3.595   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.388   3.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.724   2.824   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.060   3.595   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.396   2.824   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.060   5.136   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.530  -2.657   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.596   2.354   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.596  -2.262   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.396   1.579   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.596  -3.801   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.497  -5.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.956  -5.136   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.396  -3.801   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.396   0.053   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                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0038352
HETATM    1  C1  UNL     1       4.161   2.124  -1.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.291   0.659  -0.704  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.073   0.412   0.567  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.196  -1.078   0.884  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.970  -1.304   2.104  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.435  -0.342   2.745  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.188  -2.588   2.551  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.133  -0.189  -0.947  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.786  -0.092  -2.445  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.447   0.532  -2.499  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.856   0.776  -3.534  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.953   0.804  -1.155  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.922   2.236  -0.772  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.450   0.293  -0.936  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.761   0.208   0.358  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.243   0.588   1.344  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.107   1.099   2.434  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.718   0.383   1.094  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.852  -0.084  -0.296  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.201  -1.486  -0.318  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.107  -0.263   0.820  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.944  -1.684   1.263  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.599   0.530   2.008  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.071   0.438   2.208  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.907   0.665   1.003  1.00  0.00           C  
HETATM   26  O5  UNL     1      -4.646   1.947   0.486  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.475  -0.322  -0.065  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.851  -1.727   0.225  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.236   0.095  -1.334  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.031  -0.082  -0.344  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.522  -0.815  -1.560  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.312  -0.047  -2.052  1.00  0.00           C  
HETATM   33  O6  UNL     1      -1.828   1.087  -2.719  1.00  0.00           O  
HETATM   34  H1  UNL     1       5.210   2.533  -1.134  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.723   2.721  -0.207  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.698   2.228  -1.997  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.047   0.322  -1.500  1.00  0.00           H  
HETATM   38  H5  UNL     1       6.085   0.874   0.519  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.611   0.852   1.473  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.689  -1.567   0.034  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.150  -1.492   1.005  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.880  -3.210   2.118  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.524  -1.255  -0.866  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.682  -1.089  -2.916  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.563   0.465  -3.002  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.410   2.819  -1.608  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.126   2.665  -0.756  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.366   2.529   0.168  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.269   1.240   1.433  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.988  -0.475   1.778  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.888  -1.826   0.667  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.367  -1.554  -1.000  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.948  -2.260  -0.668  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.817  -2.043   1.884  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.093  -1.680   2.010  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.650  -2.388   0.487  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.330   1.605   1.924  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.132   0.061   2.925  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.353   1.217   2.966  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.345  -0.531   2.675  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.958   0.570   1.266  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.233   2.156  -0.279  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.085  -2.483  -0.103  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.782  -2.039  -0.337  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.139  -1.895   1.305  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.666   0.862  -1.902  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.469  -0.797  -1.951  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.216   0.552  -1.076  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.956   1.017  -0.614  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.235  -1.848  -1.387  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.324  -0.825  -2.345  1.00  0.00           H  
HETATM   72  H39 UNL     1      -0.856  -0.661  -2.852  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.909   1.863  -2.145  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    8   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7   42
CONECT    8    9   19   43
CONECT    9   10   44   45
CONECT   10   11   11   12
CONECT   12   13   14   19
CONECT   13   46   47   48
CONECT   14   15   15   32
CONECT   15   16   21
CONECT   16   17   17   18
CONECT   18   19   49   50
CONECT   19   20
CONECT   20   51   52   53
CONECT   21   22   23   30
CONECT   22   54   55   56
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   27   61
CONECT   26   62
CONECT   27   28   29   30
CONECT   28   63   64   65
CONECT   29   66   67   68
CONECT   30   31   69
CONECT   31   32   70   71
CONECT   32   33   72
CONECT   33   73
END

HMDB0038352
     RDKit          3D
Lucidenic acid N
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.1607    2.1238   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.6591   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.4116    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -1.0783    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699   -1.3042    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.3418    2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -2.5883    2.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.1885   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -0.0915   -2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.5317   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    0.7757   -3.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.8038   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    2.2357   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.2929   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.2081    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.5876    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.0988    2.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.3832    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.0840   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -1.4857   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.2631    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.6844    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.5299    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.4384    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.6646    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    1.9469    0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.3221   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -1.7268    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.0954   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.0819   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.8151   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.0474   -2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    1.0868   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    2.5333   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.7212   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.2278   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.3217   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    0.8735    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    0.8523    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -1.5666    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.4925    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -3.2102    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.2552   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.0893   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.4647   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    2.8187   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    2.6649   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    2.5288    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.2399    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.4752    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -1.8265    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -1.5544   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -2.2599   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -2.0432    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -1.6795    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -2.3883    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    1.6053    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.0606    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.2166    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -0.5308    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    0.5698    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    2.1558   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -2.4832   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -2.0387   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.8950    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    0.8616   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -0.7971   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    0.5517   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    1.0173   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -1.8484   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -0.8249   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.6608   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    1.8633   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lucidenate N	Generator
Lucidenic acid LM(1)	MeSH
3beta,7beta-Dihydroxy-4,4,14alpha-trimethyl-11,15-dioxo-5alphachol-8-en-24-Oic acid	MeSH
3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-Oic acid	MeSH
Lucidenic acid SP1	MeSH
3,7-Dihydroxy-25,26,27-trinor-11,15-dioxolanost-8-en-24-Oic acid	HMDB
Lucidenic acid LM1	HMDB
4-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate	Generator

Chemical Formula

C₂₇H₄₀O₆

Average Molecular Weight

460.6029

Monoisotopic Molecular Weight

460.282489012

IUPAC Name

4-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid

Traditional Name

4-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid

CAS Registry Number

364622-33-3

SMILES

CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)

InChI Key

YBGBNHHXOJXFNM-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
7-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Hydroxysteroid
Steroid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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: HMDB0038352)

Source

Endogenous

Endogenous (HMDB: HMDB0038352)

Plant

Plant (HMDB: HMDB0038352)

Animal

Animal (HMDB: HMDB0038352)

Exogenous

Food

Food (HMDB: HMDB0038352)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0038352)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038352)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038352)

Lipid metabolism pathway (HMDB: HMDB0038352)

Cellular process

Cell signaling (HMDB: HMDB0038352)

Biochemical process

Lipid transport (HMDB: HMDB0038352)

Role

Biological role

Energy source (HMDB: HMDB0038352)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038352)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 204 °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	0.015 g/L	ALOGPS
logP	3.48	ALOGPS
logP	3.05	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.51 m³·mol⁻¹	ChemAxon
Polarizability	50.94 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]+	204.766	31661259
DarkChem	[M-H]-	201.603	31661259
DeepCCS	[M-2H]-	244.092	30932474
DeepCCS	[M+Na]+	219.517	30932474
AllCCS	[M+H]+	210.0	32859911
AllCCS	[M+H-H2O]+	208.2	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	212.1	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	216.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid N	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4286.7	Standard polar	33892256
Lucidenic acid N	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3230.1	Standard non polar	33892256
Lucidenic acid N	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3769.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid N,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3730.3	Semi standard non polar	33892256
Lucidenic acid N,1TMS,isomer #2	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3755.8	Semi standard non polar	33892256
Lucidenic acid N,1TMS,isomer #3	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3725.4	Semi standard non polar	33892256
Lucidenic acid N,1TMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3635.5	Semi standard non polar	33892256
Lucidenic acid N,1TMS,isomer #5	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3659.8	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3661.8	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #10	CC(CCC(=O)O)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)C1CC3O	3469.3	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3651.7	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3529.2	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3538.3	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #5	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3671.0	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #6	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3536.5	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #7	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3575.4	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3555.3	Semi standard non polar	33892256
Lucidenic acid N,2TMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3546.5	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3537.2	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #10	CC(CCC(=O)O)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)C1CC3O[Si](C)(C)C	3351.5	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3418.8	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3438.6	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3425.7	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3411.0	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #6	CC(CCC(=O)O[Si](C)(C)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)C1CC3O	3336.2	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #7	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3447.9	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #8	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3454.4	Semi standard non polar	33892256
Lucidenic acid N,3TMS,isomer #9	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3359.4	Semi standard non polar	33892256
Lucidenic acid N,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3354.5	Semi standard non polar	33892256
Lucidenic acid N,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3382.2	Standard non polar	33892256
Lucidenic acid N,4TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3343.7	Semi standard non polar	33892256
Lucidenic acid N,4TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3518.9	Standard non polar	33892256
Lucidenic acid N,4TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3275.8	Semi standard non polar	33892256
Lucidenic acid N,4TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3401.8	Standard non polar	33892256
Lucidenic acid N,4TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)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)C1CC3O[Si](C)(C)C	3278.6	Semi standard non polar	33892256
Lucidenic acid N,4TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)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)C1CC3O[Si](C)(C)C	3412.3	Standard non polar	33892256
Lucidenic acid N,4TMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3311.7	Semi standard non polar	33892256
Lucidenic acid N,4TMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3353.4	Standard non polar	33892256
Lucidenic acid N,5TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3238.5	Semi standard non polar	33892256
Lucidenic acid N,5TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3398.3	Standard non polar	33892256
Lucidenic acid N,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3975.8	Semi standard non polar	33892256
Lucidenic acid N,1TBDMS,isomer #2	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3982.6	Semi standard non polar	33892256
Lucidenic acid N,1TBDMS,isomer #3	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3959.0	Semi standard non polar	33892256
Lucidenic acid N,1TBDMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3875.1	Semi standard non polar	33892256
Lucidenic acid N,1TBDMS,isomer #5	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3896.2	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4124.5	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #10	CC(CCC(=O)O)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)C1CC3O	3907.3	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4112.8	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)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)C1CC3O	3988.8	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3985.0	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #5	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4135.8	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #6	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4000.2	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #7	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4013.9	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4011.7	Semi standard non polar	33892256
Lucidenic acid N,2TBDMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4001.3	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4252.1	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #10	CC(CCC(=O)O)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)C1CC3O[Si](C)(C)C(C)(C)C	4013.5	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4104.3	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4107.8	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C(C)(C)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)C1CC3O[Si](C)(C)C(C)(C)C	4121.1	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4079.9	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #6	CC(CCC(=O)O[Si](C)(C)C(C)(C)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)C1CC3O	3961.1	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #7	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4152.1	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #8	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4134.1	Semi standard non polar	33892256
Lucidenic acid N,3TBDMS,isomer #9	CC(CCC(=O)O)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[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4009.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid N GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lg-1104900000-f7ccdeb94f402425a739	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid N GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2100129000-e498342b3fe3fae0d7d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid N 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 - Lucidenic acid N 10V, Positive-QTOF	splash10-002f-0001900000-d3f80165228a1607c504	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 20V, Positive-QTOF	splash10-004l-0005900000-da9a0ee1f635fcaed2d2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 40V, Positive-QTOF	splash10-02ai-2209400000-27416461391b13988997	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 10V, Negative-QTOF	splash10-0a4l-0000900000-28e7679b3680c316f38e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 20V, Negative-QTOF	splash10-052f-1001900000-085ac5f899eef968a63b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 40V, Negative-QTOF	splash10-0a4i-9031300000-e933a7758b3cfae2e1f3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 10V, Negative-QTOF	splash10-0a4i-0000900000-40cb49886c9efba0a760	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 20V, Negative-QTOF	splash10-0a4i-0006900000-0915c208dfe1df2b48ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 40V, Negative-QTOF	splash10-07br-0009400000-78cb895b0e9234c75f61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 10V, Positive-QTOF	splash10-03dl-3006900000-95eac4bd6540a3a03ff1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 20V, Positive-QTOF	splash10-0a4l-7009300000-449f2254dbe427c55626	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid N 40V, Positive-QTOF	splash10-0aou-9117300000-eafe1352423685b57c86	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

FDB017689

KNApSAcK ID

C00003927

Chemspider ID

136978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155493

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Lucidenic acid N (HMDB0038352)

MOL for HMDB0038352 (Lucidenic acid N)

3D MOL for HMDB0038352 (Lucidenic acid N)

3D SDF for HMDB0038352 (Lucidenic acid N)

3D-SDF for HMDB0038352 (Lucidenic acid N)

PDB for HMDB0038352 (Lucidenic acid N)

3D PDB for HMDB0038352 (Lucidenic acid N)

SMILES for HMDB0038352 (Lucidenic acid N)

INCHI for HMDB0038352 (Lucidenic acid N)

Structure for HMDB0038352 (Lucidenic acid N)

3D Structure for HMDB0038352 (Lucidenic acid N)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra