Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:02:03 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035976

Secondary Accession Numbers

HMDB35976

Metabolite Identification

Common Name

Lucidenic acid I

Description

Lucidenic acid I, also known as lucidenate I, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Lucidenic acid I 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 05061308492D          

 34 37  0  0  0  0            999 V2000
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24  2  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 21  2  0  0  0  0
 34 21  1  0  0  0  0
M  END

HMDB0035976
     RDKit          3D
Lucidenic acid I
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.2955    0.5482    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    0.3678    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    1.0596   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    0.5883   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.7299    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.8423    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860   -0.2986    1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.5959   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    0.4734   -2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.4614   -2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    1.1746   -3.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.5557   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.8837   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.3735   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.6554    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.9015    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.6348    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.2105    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -0.4953   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -1.8420   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -0.7018    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -1.6963   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.1140    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.8039    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955   -0.2582    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.2931    1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    0.9388    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.9478    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876    1.5437   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    0.6777   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.6661   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.9830   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    0.1277   -2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.1788   -3.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    1.3452    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.3465    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    1.0785    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.7509   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.7829   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    2.1717   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -0.5158   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    1.0297   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   -0.3712    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5931   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -0.4266   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.4280   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -2.7358   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -2.0862   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -1.7703   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.8810    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.6255    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -2.1001   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.8349    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -2.5925    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.2292   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.4867   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -2.2773   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -0.6907    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -2.2137    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -1.7177    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.0780    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -0.9608   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -0.4050    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    2.9716    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    1.8935    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.7132    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    2.5219   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738    1.7867   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    1.1974   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    1.3688    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    2.0339   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    1.0033   -2.2918 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
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 19  8  1  0
 31 21  1  0
 19 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
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END


  Mrv0541 05061308492D          

 34 37  0  0  0  0            999 V2000
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24  2  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33 21  2  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035976

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-15,18-19,28,31H,6-13H2,1-5H3,(H,33,34)

> <INCHI_KEY>
VJIIJXSVQOCMDZ-UHFFFAOYSA-N

> <FORMULA>
C27H38O7

> <MOLECULAR_WEIGHT>
474.5864

> <EXACT_MASS>
474.26175357

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.16638038817216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.3332325703333314

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.483984060234157

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.187477175874002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785998728434568

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
125.46379999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035976
     RDKit          3D
Lucidenic acid I
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.2955    0.5482    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    0.3678    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    1.0596   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    0.5883   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.7299    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.8423    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860   -0.2986    1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.5959   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    0.4734   -2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.4614   -2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    1.1746   -3.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.5557   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.8837   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.3735   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.6554    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.9015    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.6348    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.2105    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -0.4953   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -1.8420   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -0.7018    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -1.6963   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.1140    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.8039    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955   -0.2582    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.2931    1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    0.9388    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.9478    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876    1.5437   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    0.6777   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.6661   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.9830   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    0.1277   -2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.1788   -3.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    1.3452    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.3465    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    1.0785    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.7509   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.7829   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    2.1717   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -0.5158   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    1.0297   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   -0.3712    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5931   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -0.4266   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.4280   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -2.7358   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -2.0862   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -1.7703   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.8810    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.6255    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -2.1001   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.8349    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -2.5925    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.2292   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.4867   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -2.2773   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -0.6907    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -2.2137    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -1.7177    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.0780    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -0.9608   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -0.4050    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    2.9716    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    1.8935    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.7132    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    2.5219   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738    1.7867   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    1.1974   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    1.3688    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    2.0339   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    1.0033   -2.2918 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
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 19  8  1  0
 31 21  1  0
 19 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
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.032  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.083  -0.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.609  -0.202   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.787   6.604   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.442   6.104   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.554  -1.418   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.189   1.225   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   14                                                       
CONECT    7    6   21                                                       
CONECT    8    9   19                                                       
CONECT    9    8   24                                                       
CONECT   10   15   20                                                       
CONECT   11   16   18                                                       
CONECT   12   17   26                                                       
CONECT   13   25   28                                                       
CONECT   14    1    6   15                                                  
CONECT   15   10   14   26                                                  
CONECT   16   11   23   29                                                  
CONECT   17   12   22   30                                                  
CONECT   18   11   24   25                                                  
CONECT   19    8   25   31                                                  
CONECT   20   10   27   32                                                  
CONECT   21    7   33   34                                                  
CONECT   22   17   23   24                                                  
CONECT   23   16   22   27                                                  
CONECT   24    2    9   18   22                                             
CONECT   25    3   13   18   19                                             
CONECT   26    4   12   15   27                                             
CONECT   27    5   20   23   26                                             
CONECT   28   13                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0035976
HETATM    1  C1  UNL     1       4.296   0.548   1.574  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.190   0.368   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.263   1.060  -0.688  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.662   0.588  -0.415  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.172   0.730   0.944  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.647   1.842   1.341  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.186  -0.299   1.889  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.830   0.596  -0.479  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.872   0.473  -2.018  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.407   0.461  -2.280  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.887   1.175  -3.107  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.866  -0.556  -1.340  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.984  -1.884  -2.081  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.549  -0.374  -1.032  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.049  -0.655   0.160  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.134  -0.902   1.242  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.360  -1.635   2.221  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.183  -0.211   1.158  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.814  -0.495  -0.171  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.520  -1.842  -0.002  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.517  -0.702   0.285  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.051  -1.696  -0.728  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.008  -1.114   1.629  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.443  -0.804   1.902  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.196  -0.258   0.745  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.398   0.293   1.246  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.415   0.939   0.211  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.492   1.948   1.385  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.288   1.544  -0.854  1.00  0.00           C  
HETATM   30  O6  UNL     1      -5.599   0.678  -1.889  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.013   0.666  -0.144  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.600   0.983  -1.553  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.493   0.128  -2.070  1.00  0.00           C  
HETATM   34  O7  UNL     1      -1.315  -0.179  -3.244  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.047   1.345   1.819  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.417  -0.346   2.170  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.331   1.079   1.876  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.465  -0.751  -0.043  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.064   0.783  -1.775  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.179   2.172  -0.619  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.691  -0.516  -0.703  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.375   1.030  -1.176  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.965  -0.371   2.516  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.475   1.593  -0.252  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.399  -0.427  -2.347  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.310   1.428  -2.430  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.578  -2.736  -1.544  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.994  -2.086  -2.445  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.352  -1.770  -3.004  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.052   0.881   1.324  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.859  -0.626   1.947  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.182  -2.100  -0.824  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.014  -1.835   0.991  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.685  -2.593   0.131  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.653  -1.229  -1.522  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.680  -2.487  -0.267  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.198  -2.277  -1.194  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.427  -0.691   2.475  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.885  -2.214   1.732  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.995  -1.718   2.281  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.538  -0.078   2.739  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.500  -0.961  -0.028  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.903  -0.405   1.742  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.340   2.972   1.036  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.512   1.893   1.850  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.750   1.713   2.157  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.906   2.522  -1.214  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.274   1.787  -0.358  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.778   1.197  -2.717  1.00  0.00           H  
HETATM   70  H36 UNL     1      -2.376   1.369   0.494  1.00  0.00           H  
HETATM   71  H37 UNL     1      -2.167   2.034  -1.615  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.411   1.003  -2.292  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   19   44
CONECT    9   10   45   46
CONECT   10   11   11   12
CONECT   12   13   14   19
CONECT   13   47   48   49
CONECT   14   15   15   33
CONECT   15   16   21
CONECT   16   17   17   18
CONECT   18   19   50   51
CONECT   19   20
CONECT   20   52   53   54
CONECT   21   22   23   31
CONECT   22   55   56   57
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28   29   31
CONECT   28   64   65   66
CONECT   29   30   67   68
CONECT   30   69
CONECT   31   32   70
CONECT   32   33   71   72
CONECT   33   34   34
END

HMDB0035976
     RDKit          3D
Lucidenic acid I
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.2955    0.5482    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    0.3678    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    1.0596   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    0.5883   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.7299    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.8423    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860   -0.2986    1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.5959   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    0.4734   -2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.4614   -2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    1.1746   -3.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.5557   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.8837   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.3735   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.6554    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.9015    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.6348    2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.2105    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -0.4953   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -1.8420   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -0.7018    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -1.6963   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.1140    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.8039    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955   -0.2582    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.2931    1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    0.9388    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.9478    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876    1.5437   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    0.6777   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.6661   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.9830   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    0.1277   -2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.1788   -3.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    1.3452    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.3465    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    1.0785    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.7509   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.7829   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    2.1717   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -0.5158   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    1.0297   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   -0.3712    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5931   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -0.4266   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.4280   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -2.7358   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -2.0862   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -1.7703   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.8810    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.6255    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -2.1001   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.8349    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -2.5925    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.2292   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.4867   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -2.2773   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -0.6907    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -2.2137    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -1.7177    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.0780    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -0.9608   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -0.4050    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    2.9716    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    1.8935    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.7132    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    2.5219   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2738    1.7867   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    1.1974   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    1.3688    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    2.0339   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    1.0033   -2.2918 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
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 19  8  1  0
 31 21  1  0
 19 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
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lucidenate I	Generator
3b,28-Dihydroxy-7,11,15-trioxo-25,26,27-trisnorlanost-8-en-24-Oic acid	HMDB
3b-Hydroxy-4a-hydroxymethyl-4b,14a-dimethyl-7,11,15-trioxo-5a-chol-8-en-24-Oic acid, 9ci	HMDB
7,11,15-Trioxo-3beta-hydroxy-5alpha-lanost-8-en-24-Oic acid	HMDB
4-[5-Hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoate	Generator

Chemical Formula

C₂₇H₃₈O₇

Average Molecular Weight

474.5864

Monoisotopic Molecular Weight

474.26175357

IUPAC Name

4-[5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

Traditional Name

4-[5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

CAS Registry Number

110241-27-5

SMILES

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

InChI Identifier

InChI=1S/C27H38O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-15,18-19,28,31H,6-13H2,1-5H3,(H,33,34)

InChI Key

VJIIJXSVQOCMDZ-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035976)
Cell membrane (HMDB: HMDB0035976)

Cellular substructure

Extracellular (HMDB: HMDB0035976)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035976)

Source

Endogenous

Endogenous (HMDB: HMDB0035976)

Plant

Plant (HMDB: HMDB0035976)

Animal

Animal (HMDB: HMDB0035976)

Exogenous

Food

Food (HMDB: HMDB0035976)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035976)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035976)

Cellular process

Cell signaling (HMDB: HMDB0035976)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035976)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035976)

Nutrient

Nutrient (HMDB: HMDB0035976)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035976)

Emulsifier (HMDB: HMDB0035976)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.33	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-2.8	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	5	ChemAxon
Refractivity	125.46 m³·mol⁻¹	ChemAxon
Polarizability	51.17 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]+	208.913	31661259
DarkChem	[M-H]-	203.562	31661259
DeepCCS	[M-2H]-	242.263	30932474
DeepCCS	[M+Na]+	217.688	30932474
AllCCS	[M+H]+	210.3	32859911
AllCCS	[M+H-H2O]+	208.6	32859911
AllCCS	[M+NH4]+	211.9	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid I	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1CC3=O	4805.9	Standard polar	33892256
Lucidenic acid I	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1CC3=O	3346.0	Standard non polar	33892256
Lucidenic acid I	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1CC3=O	4065.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid I,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)(CO)C1CC3=O	3812.2	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3820.7	Semi standard non polar	33892256
Lucidenic acid I,1TMS,isomer #3	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1CC3=O	3784.4	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3719.9	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3711.7	Semi standard non polar	33892256
Lucidenic acid I,1TMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1C=C3O[Si](C)(C)C	3723.0	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3728.9	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #10	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1CC3=O	3606.5	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #11	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1CC3=O	3610.8	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #12	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3619.3	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #13	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)(CO)C1CC3=O	3563.3	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #14	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1C=C3O[Si](C)(C)C	3621.6	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #15	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(CO)C1C=C3O[Si](C)(C)C	3595.4	Semi standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C)C1CC3=O	3691.0	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3624.3	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3614.4	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1C=C3O[Si](C)(C)C	3634.3	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C1CC3=O	3735.6	Semi standard non polar	33892256
Lucidenic acid I,2TMS,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)(CO)C1CC3=O	3650.8	Semi standard non polar	33892256
Lucidenic acid I,2TMS,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)(CO)C1CC3=O	3648.4	Semi standard non polar	33892256
Lucidenic acid I,2TMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(CO)C1C=C3O[Si](C)(C)C	3658.9	Semi standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C)C1CC3=O	3607.9	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #10	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)(CO)C1C=C3O[Si](C)(C)C	3466.4	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #11	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)(CO[Si](C)(C)C)C1CC3=O	3529.3	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #12	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)(CO[Si](C)(C)C)C1CC3=O	3547.1	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #13	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3556.9	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #14	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)(CO)C1CC3=O	3455.4	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #15	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)(CO)C1C=C3O[Si](C)(C)C	3519.2	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #16	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)(CO)C1C=C3O[Si](C)(C)C	3496.2	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #17	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)(CO[Si](C)(C)C)C1CC3=O	3426.6	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #18	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3492.7	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #19	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3455.8	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3512.1	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #20	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)(CO)C1C=C3O[Si](C)(C)C	3475.6	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3512.1	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #4	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)(CO)C1C=C3O[Si](C)(C)C	3532.9	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #5	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)(CO[Si](C)(C)C)C1CC3=O	3476.0	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #6	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)(CO[Si](C)(C)C)C1CC3=O	3490.2	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #7	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3503.7	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO)C1CC3=O	3426.1	Semi standard non polar	33892256
Lucidenic acid I,3TMS,isomer #9	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)(CO)C1C=C3O[Si](C)(C)C	3487.4	Semi standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C)C1CC3=O	3406.5	Semi standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C)C1CC3=O	3587.5	Standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO)C1C=C3O[Si](C)(C)C	3400.4	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO)C1C=C3O[Si](C)(C)C	3652.0	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #11	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)(CO[Si](C)(C)C)C1CC3=O	3389.9	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #11	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)(CO[Si](C)(C)C)C1CC3=O	3568.7	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #12	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3447.7	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #12	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3545.0	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #13	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3429.7	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #13	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3698.0	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #14	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)(CO)C1C=C3O[Si](C)(C)C	3434.1	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #14	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)(CO)C1C=C3O[Si](C)(C)C	3572.9	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #15	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3406.7	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #15	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3594.1	Standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C)C1CC3=O	3422.5	Semi standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C)C1CC3=O	3747.4	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #3	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3433.0	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #3	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3761.9	Standard non polar	33892256
Lucidenic acid I,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[Si](C)(C)C)C(C)(CO)C1CC3=O	3367.9	Semi standard non polar	33892256
Lucidenic acid I,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[Si](C)(C)C)C(C)(CO)C1CC3=O	3632.6	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #5	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)(CO)C1C=C3O[Si](C)(C)C	3425.2	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #5	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)(CO)C1C=C3O[Si](C)(C)C	3611.1	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #6	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)(CO)C1C=C3O[Si](C)(C)C	3407.7	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #6	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)(CO)C1C=C3O[Si](C)(C)C	3745.5	Standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1CC3=O	3354.0	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1CC3=O	3648.2	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #8	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3401.8	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #8	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3621.6	Standard non polar	33892256
Lucidenic acid I,4TMS,isomer #9	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3378.2	Semi standard non polar	33892256
Lucidenic acid I,4TMS,isomer #9	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3772.6	Standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C)C1CC3=O	3323.1	Semi standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C)C1CC3=O	3627.9	Standard non polar	33892256
Lucidenic acid I,5TMS,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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3373.2	Semi standard non polar	33892256
Lucidenic acid I,5TMS,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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3602.2	Standard non polar	33892256
Lucidenic acid I,5TMS,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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3362.0	Semi standard non polar	33892256
Lucidenic acid I,5TMS,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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3741.6	Standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(CO)C1C=C3O[Si](C)(C)C	3362.1	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(CO)C1C=C3O[Si](C)(C)C	3630.0	Standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3349.9	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3645.5	Standard non polar	33892256
Lucidenic acid I,5TMS,isomer #6	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3396.3	Semi standard non polar	33892256
Lucidenic acid I,5TMS,isomer #6	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)(CO[Si](C)(C)C)C1C=C3O[Si](C)(C)C	3565.8	Standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	4071.4	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	4049.8	Semi standard non polar	33892256
Lucidenic acid I,1TBDMS,isomer #3	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4035.1	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3957.9	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	3974.4	Semi standard non polar	33892256
Lucidenic acid I,1TBDMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	3981.4	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	4213.0	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,isomer #10	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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4071.8	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,isomer #11	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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4074.4	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,isomer #12	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C1C=C3O[Si](C)(C)C(C)(C)C	4086.3	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO)C1CC3=O	4009.2	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,isomer #14	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4060.9	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,isomer #15	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4034.4	Semi standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4190.5	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	4094.0	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	4080.3	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,isomer #5	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4085.9	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,isomer #6	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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4224.4	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,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)(CO)C1CC3=O	4103.7	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,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)(CO)C1CC3=O	4103.6	Semi standard non polar	33892256
Lucidenic acid I,2TBDMS,isomer #9	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4123.0	Semi standard non polar	33892256
Lucidenic acid I,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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4334.6	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #10	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4124.4	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #11	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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4229.4	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #12	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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4224.6	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #13	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)(CO[Si](C)(C)C(C)(C)C)C1C=C3O[Si](C)(C)C(C)(C)C	4233.2	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C1CC3=O	4118.7	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #15	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4179.6	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #16	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4157.9	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4089.3	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #18	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)(CO[Si](C)(C)C(C)(C)C)C1C=C3O[Si](C)(C)C(C)(C)C	4148.4	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #19	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)(CO[Si](C)(C)C(C)(C)C)C1C=C3O[Si](C)(C)C(C)(C)C	4121.3	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	4194.1	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4107.1	Semi standard non polar	33892256
Lucidenic acid I,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)(CO)C1CC3=O	4184.1	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #4	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4200.1	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #5	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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4170.8	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #6	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)(CO[Si](C)(C)C(C)(C)C)C1CC3=O	4162.3	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #7	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)(CO[Si](C)(C)C(C)(C)C)C1C=C3O[Si](C)(C)C(C)(C)C	4164.3	Semi standard non polar	33892256
Lucidenic acid I,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)=CC12C)C1(C)CCC(O)C(C)(CO)C1CC3=O	4088.2	Semi standard non polar	33892256
Lucidenic acid I,3TBDMS,isomer #9	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)(CO)C1C=C3O[Si](C)(C)C(C)(C)C	4145.1	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 I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1003900000-1a056e83cdfaa21e11c4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid I GC-MS (3 TMS) - 70eV, Positive	splash10-004i-1100119000-8d8c85fcfbd50d37f322	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid I 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 I 10V, Positive-QTOF	splash10-0a4r-0000900000-b8a41a38c29bb6e15e19	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 20V, Positive-QTOF	splash10-052r-0001900000-4c979fe2b2d8ec7c85a7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 40V, Positive-QTOF	splash10-0w2i-1922400000-dbccbcf5c9e1229f7ff1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 10V, Negative-QTOF	splash10-05fr-0000900000-0a0d6af353a8672f046b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 20V, Negative-QTOF	splash10-0a4i-0000900000-55b5ecd8fbc7072b1f79	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 40V, Negative-QTOF	splash10-0a4i-9032800000-de2b87729f05a2e2e92b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 10V, Positive-QTOF	splash10-0a6r-3007900000-ed018209a1fb47ef5743	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 20V, Positive-QTOF	splash10-0a4i-5009400000-3adb355b60a35ee76083	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 40V, Positive-QTOF	splash10-0a4l-6209500000-280ad0a2f25b296920a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 10V, Negative-QTOF	splash10-00di-0000900000-339f1a2c4ea4fc43f267	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 20V, Negative-QTOF	splash10-0fk9-0004900000-8d593f3219d1fa4c5666	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid I 40V, Negative-QTOF	splash10-03mj-0009600000-92b2e8bbd3fb5656ad79	2021-09-25	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

FDB014780

KNApSAcK ID

C00023881

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

14109378

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 I (HMDB0035976)

MOL for HMDB0035976 (Lucidenic acid I)

3D MOL for HMDB0035976 (Lucidenic acid I)

3D SDF for HMDB0035976 (Lucidenic acid I)

3D-SDF for HMDB0035976 (Lucidenic acid I)

PDB for HMDB0035976 (Lucidenic acid I)

3D PDB for HMDB0035976 (Lucidenic acid I)

SMILES for HMDB0035976 (Lucidenic acid I)

INCHI for HMDB0035976 (Lucidenic acid I)

Structure for HMDB0035976 (Lucidenic acid I)

3D Structure for HMDB0035976 (Lucidenic acid I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra