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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:01:50 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035973

Secondary Accession Numbers

HMDB35973

Metabolite Identification

Common Name

Lucidenic acid M

Description

Lucidenic acid M, also known as lucidenate m, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Lucidenic acid M.

Structure

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


  Mrv0541 05061308492D          

 33 36  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
    3.7119    3.0734    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
    2.6232    0.6018    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
   -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
    3.9960    2.2989    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
    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
    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
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21  8  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  3  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26  5  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27  6  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 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  2  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0035973
     RDKit          3D
Lucidenic acid M
 75 78  0  0  0  0  0  0  0  0999 V2000
    3.7641    2.1639   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.6669   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    0.2673   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    0.8137    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.3997    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023   -0.3227   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    0.8365    1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.1024   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.4332   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.7845    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -3.1422    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -0.9616   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -1.4819   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -0.7785    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.0993   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.0116   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.7235   -2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.1776   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    0.4170   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.1515    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    0.0275   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.3011   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.0887   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    0.7765   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    0.3090    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    1.0789    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    0.5194    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192   -0.2214    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.0114    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.1108    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -1.1437    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.5074    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -2.8980    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    2.6160   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    2.4860   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    2.6462   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.2472   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -0.8247   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    0.7019   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    0.5301    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    1.9389    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920    0.2976    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.4312    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.8570   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -1.7586    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -1.4524    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -3.5871   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -1.0860   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -1.2926   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -2.5979   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    2.2706   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.9472   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.8485    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    2.2287    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    1.0787    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.1585   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541   -1.8878   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.9647   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    1.0131   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    2.1168   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.0165   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    1.7244   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -0.7502    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390    1.1041    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395    0.1594    3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -1.3054    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    0.0831    3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    2.4036    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.5978    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    2.1911    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    0.9365    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.9673    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.0102    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3583    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -3.4084    1.7840 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  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
M  END


  Mrv0541 05061308492D          

 33 36  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
    3.7119    3.0734    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
    2.6232    0.6018    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
   -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
    3.9960    2.2989    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
    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
    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
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21  8  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  3  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26  5  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27  6  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 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  2  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035973

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-20,28,30-31H,7-13H2,1-6H3,(H,32,33)

> <INCHI_KEY>
DPRVTGUHOBXEIW-UHFFFAOYSA-N

> <FORMULA>
C27H42O6

> <MOLECULAR_WEIGHT>
462.6188

> <EXACT_MASS>
462.298139076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.39251345232974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.486948315666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.266953071459401

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30278248924575

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070074771506629

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
125.33369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035973
     RDKit          3D
Lucidenic acid M
 75 78  0  0  0  0  0  0  0  0999 V2000
    3.7641    2.1639   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.6669   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    0.2673   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    0.8137    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.3997    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023   -0.3227   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    0.8365    1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.1024   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.4332   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.7845    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -3.1422    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -0.9616   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -1.4819   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -0.7785    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.0993   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.0116   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.7235   -2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.1776   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    0.4170   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.1515    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    0.0275   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.3011   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.0887   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    0.7765   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    0.3090    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    1.0789    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    0.5194    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192   -0.2214    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.0114    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.1108    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -1.1437    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.5074    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -2.8980    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    2.6160   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    2.4860   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    2.6462   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.2472   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -0.8247   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    0.7019   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    0.5301    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    1.9389    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920    0.2976    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.4312    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.8570   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -1.7586    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -1.4524    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -3.5871   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -1.0860   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -1.2926   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -2.5979   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    2.2706   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.9472   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.8485    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    2.2287    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    1.0787    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.1585   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541   -1.8878   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.9647   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    1.0131   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    2.1168   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.0165   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    1.7244   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -0.7502    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390    1.1041    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395    0.1594    3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -1.3054    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    0.0831    3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    2.4036    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.5978    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    2.1911    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    0.9365    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.9673    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.0102    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3583    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -3.4084    1.7840 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  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  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       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.083  -0.412   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   0.581   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       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.420   2.572   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       2.442   6.104   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.554  -1.418   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.189   1.225   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8   14                                                       
CONECT    8    7   21                                                       
CONECT    9   10   19                                                       
CONECT   10    9   25                                                       
CONECT   11   15   20                                                       
CONECT   12   16   18                                                       
CONECT   13   17   26                                                       
CONECT   14    1    7   15                                                  
CONECT   15   11   14   26                                                  
CONECT   16   12   23   28                                                  
CONECT   17   13   22   29                                                  
CONECT   18   12   24   25                                                  
CONECT   19    9   24   30                                                  
CONECT   20   11   27   31                                                  
CONECT   21    8   32   33                                                  
CONECT   22   17   23   25                                                  
CONECT   23   16   22   27                                                  
CONECT   24    2    3   18   19                                             
CONECT   25    4   10   18   22                                             
CONECT   26    5   13   15   27                                             
CONECT   27    6   20   23   26                                             
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   21                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035973
HETATM    1  C1  UNL     1       3.764   2.164  -1.510  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.834   0.667  -1.442  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.273   0.267  -1.227  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.881   0.814   0.027  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.298   0.400   0.188  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.902  -0.323  -0.637  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.982   0.836   1.308  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.001   0.102  -0.351  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.132  -1.433  -0.316  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.810  -1.785   0.400  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.552  -3.142   0.254  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.887  -0.962  -0.418  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.821  -1.482  -1.829  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.480  -0.779   0.070  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.198   0.099  -0.634  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.499   1.012  -1.488  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.135   1.724  -2.273  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.002   1.178  -1.506  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.553   0.417  -0.366  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.160   1.151   0.919  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.674   0.027  -0.445  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.109  -1.301  -1.015  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.455   1.089  -1.118  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.934   0.777  -0.923  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.299   0.309   0.435  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.413   1.079   0.851  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.237   0.519   1.470  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.619  -0.221   2.728  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.292   2.011   1.833  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.874   0.111   1.050  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.372  -1.144   1.678  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.008  -1.507   1.234  1.00  0.00           C  
HETATM   33  O6  UNL     1      -0.966  -2.898   0.972  1.00  0.00           O  
HETATM   34  H1  UNL     1       4.800   2.616  -1.629  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.238   2.486  -2.429  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.369   2.646  -0.607  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.569   0.247  -2.449  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.378  -0.825  -1.305  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.865   0.702  -2.081  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.376   0.530   0.961  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.895   1.939   0.022  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.992   0.298   2.181  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.415   0.431   0.622  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.126  -1.857  -1.335  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.954  -1.759   0.320  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.938  -1.452   1.426  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.166  -3.587  -0.366  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.578  -1.086  -2.501  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.175  -1.293  -2.305  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.904  -2.598  -1.769  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.137   2.271  -1.321  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.416   0.947  -2.483  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.189   0.849   1.303  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.103   2.229   0.658  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.978   1.079   1.672  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.648  -1.159  -1.981  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.754  -1.888  -0.371  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.238  -1.965  -1.279  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.330   1.013  -2.242  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.232   2.117  -0.820  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.287   0.017  -1.666  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.470   1.724  -1.227  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.690  -0.750   0.463  1.00  0.00           H  
HETATM   64  H31 UNL     1      -7.039   1.104   0.060  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.640   0.159   3.013  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.642  -1.305   2.628  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.966   0.083   3.580  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.246   2.404   1.905  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.800   2.598   1.040  1.00  0.00           H  
HETATM   70  H37 UNL     1      -4.777   2.191   2.790  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.182   0.937   1.396  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.405  -0.967   2.797  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.070  -2.010   1.544  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.302  -1.358   2.078  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.781  -3.408   1.784  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    8   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7   42
CONECT    8    9   19   43
CONECT    9   10   44   45
CONECT   10   11   12   46
CONECT   11   47
CONECT   12   13   14   19
CONECT   13   48   49   50
CONECT   14   15   15   32
CONECT   15   16   21
CONECT   16   17   17   18
CONECT   18   19   51   52
CONECT   19   20
CONECT   20   53   54   55
CONECT   21   22   23   30
CONECT   22   56   57   58
CONECT   23   24   59   60
CONECT   24   25   61   62
CONECT   25   26   27   63
CONECT   26   64
CONECT   27   28   29   30
CONECT   28   65   66   67
CONECT   29   68   69   70
CONECT   30   31   71
CONECT   31   32   72   73
CONECT   32   33   74
CONECT   33   75
END

HMDB0035973
     RDKit          3D
Lucidenic acid M
 75 78  0  0  0  0  0  0  0  0999 V2000
    3.7641    2.1639   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.6669   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    0.2673   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    0.8137    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.3997    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023   -0.3227   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    0.8365    1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.1024   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -1.4332   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.7845    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -3.1422    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -0.9616   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -1.4819   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -0.7785    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.0993   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.0116   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.7235   -2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.1776   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    0.4170   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.1515    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    0.0275   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.3011   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.0887   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    0.7765   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    0.3090    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    1.0789    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    0.5194    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192   -0.2214    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.0114    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.1108    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -1.1437    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.5074    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -2.8980    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    2.6160   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    2.4860   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    2.6462   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.2472   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -0.8247   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    0.7019   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    0.5301    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    1.9389    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920    0.2976    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.4312    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.8570   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -1.7586    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -1.4524    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -3.5871   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -1.0860   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -1.2926   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -2.5979   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    2.2706   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.9472   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.8485    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    2.2287    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    1.0787    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.1585   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541   -1.8878   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.9647   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    1.0131   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    2.1168   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.0165   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702    1.7244   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -0.7502    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390    1.1041    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395    0.1594    3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -1.3054    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    0.0831    3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    2.4036    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    2.5978    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    2.1911    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    0.9365    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.9673    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.0102    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3583    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -3.4084    1.7840 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  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lucidenate m	Generator
11-oxo-3beta,7alpha,15alpha-Trihydroxy-5alpha-lanost-8-en-24-Oic acid	HMDB
3b,7a,15a-Trihydroxy-11-oxo-25,26,27-trisnorlanost-8-en-24-Oic acid	HMDB
3b,7a,15a-Trihydroxy-4,4,14a-trimethyl-11-oxo-5a-chol-8-en-24-Oic acid, 9ci	HMDB
4-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate	Generator

Chemical Formula

C₂₇H₄₂O₆

Average Molecular Weight

462.6188

Monoisotopic Molecular Weight

462.298139076

IUPAC Name

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

Traditional Name

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

CAS Registry Number

110241-33-3

SMILES

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

InChI Identifier

InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-20,28,30-31H,7-13H2,1-6H3,(H,32,33)

InChI Key

DPRVTGUHOBXEIW-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
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
7-hydroxysteroid
Oxosteroid
11-oxosteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035973)

Source

Endogenous

Endogenous (HMDB: HMDB0035973)

Plant

Plant (HMDB: HMDB0035973)

Animal

Animal (HMDB: HMDB0035973)

Exogenous

Food

Food (HMDB: HMDB0035973)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035973)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035973)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035973)

Lipid metabolism pathway (HMDB: HMDB0035973)

Cellular process

Cell signaling (HMDB: HMDB0035973)

Biochemical process

Lipid transport (HMDB: HMDB0035973)

Role

Biological role

Energy source (HMDB: HMDB0035973)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035973)

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	0.042 g/L	ALOGPS
logP	3.05	ALOGPS
logP	2.49	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.33 m³·mol⁻¹	ChemAxon
Polarizability	52.39 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]+	206.148	31661259
DarkChem	[M-H]-	201.754	31661259
DeepCCS	[M-2H]-	244.182	30932474
DeepCCS	[M+Na]+	219.607	30932474
AllCCS	[M+H]+	211.5	32859911
AllCCS	[M+H-H2O]+	209.7	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.5	32859911
AllCCS	[M-H]-	211.8	32859911
AllCCS	[M+Na-2H]-	213.8	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid M	CC(CCC(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4354.8	Standard polar	33892256
Lucidenic acid M	CC(CCC(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3134.7	Standard non polar	33892256
Lucidenic acid M	CC(CCC(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3842.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid M,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3820.7	Semi standard non polar	33892256
Lucidenic acid M,1TMS,isomer #2	CC(CCC(=O)O)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3848.2	Semi standard non polar	33892256
Lucidenic acid M,1TMS,isomer #3	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3883.8	Semi standard non polar	33892256
Lucidenic acid M,1TMS,isomer #4	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3874.3	Semi standard non polar	33892256
Lucidenic acid M,1TMS,isomer #5	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3778.2	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3753.5	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #10	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3687.3	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3821.3	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3811.8	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3654.0	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #5	CC(CCC(=O)O)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3795.8	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #6	CC(CCC(=O)O)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3793.6	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #7	CC(CCC(=O)O)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3680.7	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #8	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3858.5	Semi standard non polar	33892256
Lucidenic acid M,2TMS,isomer #9	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3703.7	Semi standard non polar	33892256
Lucidenic acid M,3TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3639.1	Semi standard non polar	33892256
Lucidenic acid M,3TMS,isomer #10	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3559.9	Semi standard non polar	33892256
Lucidenic acid M,3TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3633.1	Semi standard non polar	33892256
Lucidenic acid M,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3523.3	Semi standard non polar	33892256
Lucidenic acid M,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)(C)C1CC3O[Si](C)(C)C	3713.7	Semi standard non polar	33892256
Lucidenic acid M,3TMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3556.1	Semi standard non polar	33892256
Lucidenic acid M,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)(C)C1CC3O[Si](C)(C)C	3531.5	Semi standard non polar	33892256
Lucidenic acid M,3TMS,isomer #7	CC(CCC(=O)O)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3667.7	Semi standard non polar	33892256
Lucidenic acid M,3TMS,isomer #8	CC(CCC(=O)O)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3551.1	Semi standard non polar	33892256
Lucidenic acid M,3TMS,isomer #9	CC(CCC(=O)O)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3526.8	Semi standard non polar	33892256
Lucidenic acid M,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3523.5	Semi standard non polar	33892256
Lucidenic acid M,4TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3433.8	Semi standard non polar	33892256
Lucidenic acid M,4TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3413.2	Semi standard non polar	33892256
Lucidenic acid M,4TMS,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[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3453.4	Semi standard non polar	33892256
Lucidenic acid M,4TMS,isomer #5	CC(CCC(=O)O)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3451.3	Semi standard non polar	33892256
Lucidenic acid M,5TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3360.7	Semi standard non polar	33892256
Lucidenic acid M,5TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3510.4	Standard non polar	33892256
Lucidenic acid M,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4070.6	Semi standard non polar	33892256
Lucidenic acid M,1TBDMS,isomer #2	CC(CCC(=O)O)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4078.2	Semi standard non polar	33892256
Lucidenic acid M,1TBDMS,isomer #3	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4109.4	Semi standard non polar	33892256
Lucidenic acid M,1TBDMS,isomer #4	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4108.8	Semi standard non polar	33892256
Lucidenic acid M,1TBDMS,isomer #5	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4015.7	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4231.6	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #10	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4133.2	Semi standard non polar	33892256
Lucidenic acid M,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[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4310.0	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4270.8	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4115.1	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #5	CC(CCC(=O)O)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4273.5	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #6	CC(CCC(=O)O)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4244.7	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #7	CC(CCC(=O)O)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4135.9	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #8	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4318.0	Semi standard non polar	33892256
Lucidenic acid M,2TBDMS,isomer #9	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4162.6	Semi standard non polar	33892256
Lucidenic acid M,3TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4367.5	Semi standard non polar	33892256
Lucidenic acid M,3TBDMS,isomer #10	CC(CCC(=O)O)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4232.5	Semi standard non polar	33892256
Lucidenic acid M,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4320.3	Semi standard non polar	33892256
Lucidenic acid M,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4175.9	Semi standard non polar	33892256
Lucidenic acid M,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)(C)C1CC3O[Si](C)(C)C(C)(C)C	4395.5	Semi standard non polar	33892256
Lucidenic acid M,3TBDMS,isomer #5	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4223.0	Semi standard non polar	33892256
Lucidenic acid M,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)(C)C1CC3O[Si](C)(C)C(C)(C)C	4177.2	Semi standard non polar	33892256
Lucidenic acid M,3TBDMS,isomer #7	CC(CCC(=O)O)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4376.2	Semi standard non polar	33892256
Lucidenic acid M,3TBDMS,isomer #8	CC(CCC(=O)O)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4229.0	Semi standard non polar	33892256
Lucidenic acid M,3TBDMS,isomer #9	CC(CCC(=O)O)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4203.8	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 M GC-MS (Non-derivatized) - 70eV, Positive	splash10-014s-0023900000-1a6f530ccafdff81b7a3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid M GC-MS (3 TMS) - 70eV, Positive	splash10-03di-1112049000-ccc46cc1263de0afece6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid M GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid M 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 M 10V, Positive-QTOF	splash10-004j-0001900000-2346859a9c736e543b93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 20V, Positive-QTOF	splash10-004j-0004900000-0b1048f246bdbd39b5f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 40V, Positive-QTOF	splash10-014r-3309600000-e58847cb0797cf08b17c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 10V, Negative-QTOF	splash10-03dl-0000900000-74300f5a9769dae6445f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 20V, Negative-QTOF	splash10-01ox-1001900000-ac0cf70e32d1fd9636de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 40V, Negative-QTOF	splash10-0a4i-9030400000-75a5e86d02348c7e92e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 10V, Positive-QTOF	splash10-03dj-3007900000-41960103dffd69326794	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 20V, Positive-QTOF	splash10-0a4m-6009300000-ee14f7b2d629ab9426fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 40V, Positive-QTOF	splash10-0aou-9205100000-3777c81e930754ea9272	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 10V, Negative-QTOF	splash10-03di-0000900000-948a2d5ec795953a756a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 20V, Negative-QTOF	splash10-03di-0002900000-c61b9e4ee61ebe89868f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid M 40V, Negative-QTOF	splash10-0670-0005900000-726bbecb7bdb0310c548	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751893

PDB ID

Not Available

ChEBI ID

176149

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 M (HMDB0035973)

MOL for HMDB0035973 (Lucidenic acid M)

3D MOL for HMDB0035973 (Lucidenic acid M)

3D SDF for HMDB0035973 (Lucidenic acid M)

3D-SDF for HMDB0035973 (Lucidenic acid M)

PDB for HMDB0035973 (Lucidenic acid M)

3D PDB for HMDB0035973 (Lucidenic acid M)

SMILES for HMDB0035973 (Lucidenic acid M)

INCHI for HMDB0035973 (Lucidenic acid M)

Structure for HMDB0035973 (Lucidenic acid M)

3D Structure for HMDB0035973 (Lucidenic acid M)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra