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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:51:47 UTC

Update Date

2022-03-07 02:55:25 UTC

HMDB ID

HMDB0037610

Secondary Accession Numbers

HMDB37610

Metabolite Identification

Common Name

Lucidenic acid B

Description

Lucidenic acid B, also known as lucidenate b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Lucidenic acid B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241210112D          

 34 37  0  0  0  0            999 V2000
   -1.8619   -1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -1.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -1.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    1.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -1.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END

HMDB0037610
     RDKit          3D
Lucidenic acid B
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.7277   -2.0883    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -0.7663   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.2355    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032    0.2085    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    1.1818    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    0.9466    2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    2.4062    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.9532    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -2.1470   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -1.8201   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -2.5869   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.3383   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.0260   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.0664   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.0819    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.0277    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -0.4119    2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.6799    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.4796    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.1832   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    1.3768   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -0.3389    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.7057    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.3670    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -0.6441    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -0.0872    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -0.3497    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    0.7760    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    0.3278   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    2.1822    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.7502    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.6706   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.6166   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.2710   -2.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.9668   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -2.2078   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -2.0896    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.6270   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -0.1757    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    1.2541    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    0.4640   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -0.7787    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    3.1018    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -1.2926    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -3.0975   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -2.1850   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.8276   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.1059   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.8817   -2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    1.7840    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.3678    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.2288   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.8150   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.2565   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -2.0960    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.7135   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -2.3960    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -1.2715    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.5528    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -0.2612    3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -1.7503    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    0.4810   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    0.9701   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.7481   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    2.0849    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219    2.9214    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    2.4578    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    1.7182    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.6279   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -0.1314   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    1.6099   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.2513   -3.2690 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
 18 20  1  0
 20 21  1  0
 15 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  1  0
 20  8  1  0
 31 22  1  0
 20 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
M  END


  Mrv0541 02241210112D          

 34 37  0  0  0  0            999 V2000
   -1.8619   -1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -1.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -1.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    1.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -1.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037610

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-16,23,28,34H,7-12H2,1-6H3,(H,31,32)

> <INCHI_KEY>
GYRDSOABOBCYST-UHFFFAOYSA-N

> <FORMULA>
C27H38O7

> <MOLECULAR_WEIGHT>
474.5864

> <EXACT_MASS>
474.26175357

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.72502576146642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.8988452663333337

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.894105574274523

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.134022455638327

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0126787209727235

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
125.02729999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037610
     RDKit          3D
Lucidenic acid B
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.7277   -2.0883    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -0.7663   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.2355    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032    0.2085    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    1.1818    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    0.9466    2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    2.4062    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.9532    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -2.1470   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -1.8201   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -2.5869   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.3383   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.0260   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.0664   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.0819    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.0277    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -0.4119    2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.6799    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.4796    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.1832   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    1.3768   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -0.3389    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.7057    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.3670    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -0.6441    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -0.0872    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -0.3497    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    0.7760    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    0.3278   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    2.1822    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.7502    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.6706   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.6166   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.2710   -2.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.9668   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -2.2078   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -2.0896    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.6270   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -0.1757    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    1.2541    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    0.4640   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -0.7787    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    3.1018    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -1.2926    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -3.0975   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -2.1850   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.8276   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.1059   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.8817   -2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    1.7840    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.3678    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.2288   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.8150   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.2565   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -2.0960    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.7135   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -2.3960    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -1.2715    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.5528    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -0.2612    3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -1.7503    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    0.4810   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    0.9701   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.7481   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    2.0849    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219    2.9214    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    2.4578    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    1.7182    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.6279   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -0.1314   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    1.6099   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.2513   -3.2690 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
 18 20  1  0
 20 21  1  0
 15 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  1  0
 20  8  1  0
 31 22  1  0
 20 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 34 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      -3.476  -2.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.128  -3.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.809  -2.467   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.538  -3.214   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.863   3.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.912   2.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.413   2.947   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.463   1.820   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.761  -4.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.794  -3.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.783  -4.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.529   0.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.501  -0.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.848  -0.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.170  -1.022   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.142  -2.559   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.463  -3.355   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.674  -1.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.484  -0.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.835  -0.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.182  -0.178   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.208   1.359   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.555   2.105   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.591   2.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.458   1.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.889   2.154   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.917   3.689   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.312   4.504   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.364   3.378   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.913   1.908   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.842   0.676   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.956  -0.584   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.459  -2.039   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.863   4.417   0.000  0.00  0.00           O+0
CONECT    1    2   10   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3                                                            
CONECT    5    6   29                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   16                                             
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    1   12   14   21                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   25   32                                             
CONECT   20    3   19   21                                                  
CONECT   21   13   20   22                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   19   24   26   30                                             
CONECT   26   22   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    5   28   30                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   19   31   33                                                  
CONECT   33   32                                                            
CONECT   34    7                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0037610
HETATM    1  C1  UNL     1       4.728  -2.088   0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.012  -0.766  -0.287  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.741   0.235   0.582  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.203   0.209   0.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.999   1.182   0.980  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.399   0.947   2.139  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.306   2.406   0.415  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.585  -0.953   0.071  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.074  -2.147  -0.751  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.686  -1.820  -1.066  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.223  -2.587  -1.264  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.569  -0.338  -1.105  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.849   0.026  -2.558  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.801   0.066  -0.700  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.144  -0.082   0.567  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.081   0.028   1.543  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.189  -0.412   2.702  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.154   0.680   1.136  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.123   0.480   2.116  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.665   0.183  -0.223  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.259   1.377  -0.893  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.575  -0.339   0.940  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.919  -1.706   0.383  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.826  -0.367   2.391  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.288  -0.644   2.654  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.205  -0.087   1.662  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.388  -0.350   1.773  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.808   0.776   0.526  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.656   0.328  -0.668  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.315   2.182   0.870  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.351   0.750   0.235  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.158   0.671  -1.257  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.739   0.617  -1.716  1.00  0.00           C  
HETATM   34  O7  UNL     1      -1.715  -0.271  -2.809  1.00  0.00           O  
HETATM   35  H1  UNL     1       4.113  -2.967  -0.092  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.628  -2.208  -0.587  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.088  -2.090   1.107  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.213  -0.627  -1.368  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.739  -0.176   1.631  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.409   1.254   0.534  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.327   0.464  -0.900  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.681  -0.779   0.370  1.00  0.00           H  
HETATM   43  H9  UNL     1       6.570   3.102   0.415  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.537  -1.293   1.126  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.148  -3.098  -0.163  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.653  -2.185  -1.696  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.576  -0.828  -3.248  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.958   0.106  -2.667  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.296   0.882  -2.929  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.921   1.784   1.059  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.444   1.368   2.438  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.160   1.229  -1.472  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.509   1.815  -1.624  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.411   2.257  -0.197  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.872  -2.096   0.780  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.878  -1.713  -0.725  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.120  -2.396   0.739  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.308  -1.272   2.834  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.564   0.553   2.940  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.556  -0.261   3.671  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.489  -1.750   2.713  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.720   0.481  -0.331  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.521   0.970  -1.541  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.560  -0.748  -0.862  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.437   2.085   0.852  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.022   2.921   0.125  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.056   2.458   1.912  1.00  0.00           H  
HETATM   68  H34 UNL     1      -2.909   1.718   0.568  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.595   1.628  -1.672  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.799  -0.131  -1.693  1.00  0.00           H  
HETATM   71  H37 UNL     1      -1.354   1.610  -2.020  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.590  -0.251  -3.269  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    8   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7   43
CONECT    8    9   20   44
CONECT    9   10   45   46
CONECT   10   11   11   12
CONECT   12   13   14   20
CONECT   13   47   48   49
CONECT   14   15   15   33
CONECT   15   16   22
CONECT   16   17   17   18
CONECT   18   19   20   50
CONECT   19   51
CONECT   20   21
CONECT   21   52   53   54
CONECT   22   23   24   31
CONECT   23   55   56   57
CONECT   24   25   58   59
CONECT   25   26   60   61
CONECT   26   27   27   28
CONECT   28   29   30   31
CONECT   29   62   63   64
CONECT   30   65   66   67
CONECT   31   32   68
CONECT   32   33   69   70
CONECT   33   34   71
CONECT   34   72
END

HMDB0037610
     RDKit          3D
Lucidenic acid B
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.7277   -2.0883    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -0.7663   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.2355    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032    0.2085    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    1.1818    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992    0.9466    2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    2.4062    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.9532    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -2.1470   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -1.8201   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -2.5869   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.3383   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.0260   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.0664   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.0819    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.0277    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -0.4119    2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.6799    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.4796    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.1832   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    1.3768   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -0.3389    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.7057    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.3670    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -0.6441    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -0.0872    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -0.3497    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    0.7760    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    0.3278   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    2.1822    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.7502    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.6706   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.6166   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.2710   -2.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.9668   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -2.2078   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -2.0896    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.6270   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -0.1757    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    1.2541    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    0.4640   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -0.7787    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    3.1018    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -1.2926    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -3.0975   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -2.1850   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.8276   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.1059   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.8817   -2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    1.7840    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.3678    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.2288   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.8150   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.2565   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -2.0960    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.7135   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -2.3960    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -1.2715    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.5528    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -0.2612    3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895   -1.7503    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    0.4810   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    0.9701   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.7481   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    2.0849    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219    2.9214    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    2.4578    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    1.7182    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.6279   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -0.1314   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    1.6099   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.2513   -3.2690 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
 18 20  1  0
 20 21  1  0
 15 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  1  0
 20  8  1  0
 31 22  1  0
 20 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lucidenate b	Generator
(+)-Lucidenic acid b	HMDB
3,11,15-Trioxo-7beta,12beta-dihydroxy-5alpha-lanost-8-en-24-Oic acid	HMDB
7,12-Dihydroxy-3,11,15-trioxo-25,26,27-trinor-8-lanosten-24-Oic acid	HMDB
4-{9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate	Generator
Lucidenic acid b	MeSH

Chemical Formula

C₂₇H₃₈O₇

Average Molecular Weight

474.5864

Monoisotopic Molecular Weight

474.26175357

IUPAC Name

4-{9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid

Traditional Name

4-{9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid

CAS Registry Number

95311-95-8

SMILES

CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-16,23,28,34H,7-12H2,1-6H3,(H,31,32)

InChI Key

GYRDSOABOBCYST-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-oxosteroid
7-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclohexenone
Cyclic ketone
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

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 - 181 °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	0.077 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.03 m³·mol⁻¹	ChemAxon
Polarizability	50.73 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]+	209.474	31661259
DarkChem	[M-H]-	200.213	31661259
DeepCCS	[M-2H]-	244.014	30932474
DeepCCS	[M+Na]+	219.439	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.3	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.1	32859911
AllCCS	[M-H]-	214.7	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	218.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid B	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4224.7	Standard polar	33892256
Lucidenic acid B	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3294.2	Standard non polar	33892256
Lucidenic acid B	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3695.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid B,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3811.1	Semi standard non polar	33892256
Lucidenic acid B,1TMS,isomer #2	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3799.2	Semi standard non polar	33892256
Lucidenic acid B,1TMS,isomer #3	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3782.9	Semi standard non polar	33892256
Lucidenic acid B,1TMS,isomer #4	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3674.6	Semi standard non polar	33892256
Lucidenic acid B,1TMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3698.9	Semi standard non polar	33892256
Lucidenic acid B,1TMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3752.8	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3717.0	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #10	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3581.1	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #11	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3599.8	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #12	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3603.4	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #13	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3500.0	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #14	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3510.2	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #15	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3513.8	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3699.5	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3591.9	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3591.6	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3629.4	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3706.0	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #7	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3572.7	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3623.7	Semi standard non polar	33892256
Lucidenic acid B,2TMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3621.6	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3582.6	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #10	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3392.8	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #11	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3456.8	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #12	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3514.3	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #13	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3465.4	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #14	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3401.9	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #15	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3390.8	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #16	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3422.7	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #17	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3395.0	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #18	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3397.0	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #19	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3405.4	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3458.6	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #20	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3341.9	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3492.6	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3475.4	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3461.4	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #6	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3446.8	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #7	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3458.2	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #8	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)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3385.1	Semi standard non polar	33892256
Lucidenic acid B,3TMS,isomer #9	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3388.4	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3353.2	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3708.6	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #10	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)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3256.0	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #10	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)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3290.1	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #11	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3348.9	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #11	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3433.8	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #12	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3316.3	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #12	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3407.7	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #13	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3347.1	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #13	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3269.5	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #14	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3281.0	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #14	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3292.8	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #15	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3284.2	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #15	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3256.7	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3413.3	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3478.0	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3349.7	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3458.5	Standard non polar	33892256
Lucidenic acid B,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3325.5	Semi standard non polar	33892256
Lucidenic acid B,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3507.4	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3287.7	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3481.5	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #6	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3318.5	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #6	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3313.6	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #7	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)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3317.0	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #7	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)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3451.1	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #8	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3299.1	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #8	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3421.5	Standard non polar	33892256
Lucidenic acid B,4TMS,isomer #9	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3297.5	Semi standard non polar	33892256
Lucidenic acid B,4TMS,isomer #9	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3307.5	Standard non polar	33892256
Lucidenic acid B,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3275.7	Semi standard non polar	33892256
Lucidenic acid B,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3490.5	Standard non polar	33892256
Lucidenic acid B,5TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3237.5	Semi standard non polar	33892256
Lucidenic acid B,5TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3450.0	Standard non polar	33892256
Lucidenic acid B,5TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3252.3	Semi standard non polar	33892256
Lucidenic acid B,5TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3319.8	Standard non polar	33892256
Lucidenic acid B,5TMS,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)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3216.8	Semi standard non polar	33892256
Lucidenic acid B,5TMS,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)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3355.4	Standard non polar	33892256
Lucidenic acid B,5TMS,isomer #5	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)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3224.4	Semi standard non polar	33892256
Lucidenic acid B,5TMS,isomer #5	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)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3308.8	Standard non polar	33892256
Lucidenic acid B,5TMS,isomer #6	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3247.3	Semi standard non polar	33892256
Lucidenic acid B,5TMS,isomer #6	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3274.2	Standard non polar	33892256
Lucidenic acid B,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4057.8	Semi standard non polar	33892256
Lucidenic acid B,1TBDMS,isomer #2	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4041.7	Semi standard non polar	33892256
Lucidenic acid B,1TBDMS,isomer #3	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4020.3	Semi standard non polar	33892256
Lucidenic acid B,1TBDMS,isomer #4	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3933.2	Semi standard non polar	33892256
Lucidenic acid B,1TBDMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3945.2	Semi standard non polar	33892256
Lucidenic acid B,1TBDMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3980.8	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4186.1	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #10	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4071.3	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #11	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4074.5	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #12	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4073.2	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #13	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)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3978.6	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #14	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3977.1	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #15	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3990.4	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4164.4	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,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)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4059.2	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,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)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4059.7	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4094.0	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4177.8	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #7	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4055.5	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4084.3	Semi standard non polar	33892256
Lucidenic acid B,2TBDMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4078.8	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4295.0	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #10	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)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4084.6	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #11	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4161.4	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #12	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4223.4	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #13	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4189.1	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #14	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)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4086.0	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #15	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4066.3	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #16	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4099.8	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #17	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)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4107.3	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #18	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4104.5	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #19	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4112.0	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #2	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)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4161.2	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #20	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)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3990.5	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,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)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4189.3	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4185.8	Semi standard non polar	33892256
Lucidenic acid B,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)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4179.6	Semi standard non polar	33892256
Lucidenic acid B,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)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4170.5	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #7	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4175.7	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #8	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)=C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4069.7	Semi standard non polar	33892256
Lucidenic acid B,3TBDMS,isomer #9	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)=C(O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4075.1	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5a-0141900000-9d266def69fb7bb8f266	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid B GC-MS (3 TMS) - 70eV, Positive	splash10-004i-1100019000-a1f6c08d93d3847aea3b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid B 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 B 10V, Positive-QTOF	splash10-0a4r-0000900000-94ad16da4f94ed9ccda1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 20V, Positive-QTOF	splash10-0551-0102900000-d80cc7d42054b63bb6cd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 40V, Positive-QTOF	splash10-002b-2009800000-a425de0803dd80188c86	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 10V, Positive-QTOF	splash10-0a4r-0000900000-94ad16da4f94ed9ccda1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 20V, Positive-QTOF	splash10-0551-0102900000-d80cc7d42054b63bb6cd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 40V, Positive-QTOF	splash10-002b-2009800000-a425de0803dd80188c86	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 10V, Negative-QTOF	splash10-00di-0000900000-465995fa5b2c4afffad0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 20V, Negative-QTOF	splash10-0ab9-1000900000-4232334d51e81240a8c9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 40V, Negative-QTOF	splash10-0a4l-9011500000-40cd1f68aa05c6016e50	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 10V, Negative-QTOF	splash10-00di-0000900000-465995fa5b2c4afffad0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 20V, Negative-QTOF	splash10-0ab9-1000900000-4232334d51e81240a8c9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 40V, Negative-QTOF	splash10-0a4l-9011500000-40cd1f68aa05c6016e50	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 10V, Negative-QTOF	splash10-00di-0000900000-496f46b1b810bccdaaef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 20V, Negative-QTOF	splash10-0fk9-0002900000-bd9c822899935c202a28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 40V, Negative-QTOF	splash10-0h4k-0008900000-9c2197cc41d9ddd07b40	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 10V, Positive-QTOF	splash10-056r-0002900000-afc5305166f3e72dd1b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 20V, Positive-QTOF	splash10-067r-2009800000-f7a7b3eac81c0b722bf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid B 40V, Positive-QTOF	splash10-0aor-9103400000-40e9e909a28cd5dc1065	2021-09-22	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

FDB016723

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

14109380

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 B (HMDB0037610)

MOL for HMDB0037610 (Lucidenic acid B)

3D MOL for HMDB0037610 (Lucidenic acid B)

3D SDF for HMDB0037610 (Lucidenic acid B)

3D-SDF for HMDB0037610 (Lucidenic acid B)

PDB for HMDB0037610 (Lucidenic acid B)

3D PDB for HMDB0037610 (Lucidenic acid B)

SMILES for HMDB0037610 (Lucidenic acid B)

INCHI for HMDB0037610 (Lucidenic acid B)

Structure for HMDB0037610 (Lucidenic acid B)

3D Structure for HMDB0037610 (Lucidenic acid B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra