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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:51:51 UTC

Update Date

2022-03-07 02:55:25 UTC

HMDB ID

HMDB0037611

Secondary Accession Numbers

HMDB37611

Metabolite Identification

Common Name

Lucidenic acid A

Description

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

Structure

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


  Mrv0541 02241210192D          

 33 36  0  0  0  0            999 V2000
   -1.8254   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -1.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -1.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

HMDB0037611
     RDKit          3D
Lucidenic acid A
 71 74  0  0  0  0  0  0  0  0999 V2000
    4.1005   -2.0948   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -1.1093   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.1279   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    1.2562    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    2.4200   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    2.3868   -1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    3.5648    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.8850    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -2.1433    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.1007    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.5100    2.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -1.4390    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -2.4448   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -0.8738    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.3165   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.8872   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.7044   -2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.4872   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.3127    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.5899    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.0465   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.3078   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    1.5400    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.7903    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    0.8117    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494    0.2379    2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    0.5049   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586    1.6332   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134   -0.7118   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.1389   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.2980   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -1.5768    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -2.9699    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -3.1108   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -2.2097   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.7786   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.5245    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -0.0819   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    0.5228   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    1.5413    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.9597    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    3.5665    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.2403    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -2.2292    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -3.0592    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -3.2832   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -2.0806   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.9489   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    1.4766   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.0143   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.5129    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    0.0295    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.9088    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    3.0041   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    2.8846   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    2.1133   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    2.5439    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.9238    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    1.7812    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    2.8029    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    2.5618   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    1.3808   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.7980   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.3121    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -1.2718   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590   -0.3552   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.2803   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.8818    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -1.8136   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.3378    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -3.3412    1.1091 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  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
M  END


  Mrv0541 02241210192D          

 33 36  0  0  0  0            999 V2000
   -1.8254   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -1.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -1.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037611

> <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/C27H38O6/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/h14-16,18,28H,7-13H2,1-6H3,(H,32,33)

> <INCHI_KEY>
INIPQDKLXQHEAJ-UHFFFAOYSA-N

> <FORMULA>
C27H38O6

> <MOLECULAR_WEIGHT>
458.587

> <EXACT_MASS>
458.266838948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94034215499843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.614003727

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.514051187247272

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.221202428747191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.011344336282586

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
123.68909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037611
     RDKit          3D
Lucidenic acid A
 71 74  0  0  0  0  0  0  0  0999 V2000
    4.1005   -2.0948   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -1.1093   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.1279   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    1.2562    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    2.4200   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    2.3868   -1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    3.5648    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.8850    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -2.1433    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.1007    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.5100    2.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -1.4390    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -2.4448   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -0.8738    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.3165   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.8872   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.7044   -2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.4872   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.3127    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.5899    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.0465   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.3078   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    1.5400    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.7903    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    0.8117    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494    0.2379    2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    0.5049   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586    1.6332   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134   -0.7118   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.1389   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.2980   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -1.5768    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -2.9699    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -3.1108   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -2.2097   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.7786   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.5245    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -0.0819   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    0.5228   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    1.5413    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.9597    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    3.5665    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.2403    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -2.2292    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -3.0592    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -3.2832   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -2.0806   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.9489   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    1.4766   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.0143   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.5129    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    0.0295    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.9088    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    3.0041   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    2.8846   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    2.1133   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    2.5439    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.9238    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    1.7812    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    2.8029    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    2.5618   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    1.3808   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.7980   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.3121    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -1.2718   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590   -0.3552   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.2803   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.8818    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -1.8136   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.3378    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -3.3412    1.1091 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  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.407  -2.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.075  -3.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.741  -2.885   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.594  -3.655   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.741   1.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.594   0.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.753   2.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.423   3.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.745   2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.090   3.296   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.409   2.502   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.730  -4.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.742  -3.655   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.751  -4.836   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.407   0.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.407  -1.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.742  -0.575   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.074  -1.345   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.074  -2.885   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.409  -3.655   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.753  -2.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.594  -0.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.741  -1.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.075  -0.575   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.075   0.965   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.407   1.735   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.756   3.386   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.078   2.595   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.057   1.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.964   0.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.057  -1.052   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.535  -2.516   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.036   4.836   0.000  0.00  0.00           O+0
CONECT    1    2   13   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3                                                            
CONECT    5    6   25                                                       
CONECT    6    5    7   22   29                                             
CONECT    7    6                                                            
CONECT    8    9   28                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    1   12   14   19                                             
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    1   15   17   24                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   13   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    6   21   23   31                                             
CONECT   23    3   22   24                                                  
CONECT   24   16   23   25                                                  
CONECT   25    5   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    8   27   29                                                  
CONECT   29    6   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   22   30   32                                                  
CONECT   32   31                                                            
CONECT   33   10                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0037611
HETATM    1  C1  UNL     1       4.101  -2.095  -1.493  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.137  -1.109  -0.380  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.795   0.128  -0.947  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.935   1.256   0.036  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.589   2.420  -0.583  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.949   2.387  -1.778  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.812   3.565   0.154  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.995  -0.885   0.480  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.567  -2.143   1.222  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.082  -2.101   1.309  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.362  -2.510   2.207  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.692  -1.439   0.035  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.873  -2.445  -1.052  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.672  -0.874   0.060  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.856   0.316  -0.486  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.199   0.887  -1.357  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.101   1.704  -2.265  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.620   0.487  -1.155  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.713  -0.313   0.060  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.221   0.590   1.215  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.122   1.047  -0.226  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.191   2.308  -1.101  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.121   1.540   1.174  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.485   1.790   1.757  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.493   0.812   1.340  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.249   0.238   2.133  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.603   0.505  -0.092  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.259   1.633  -0.872  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.513  -0.712  -0.333  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.235   0.139  -0.607  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.984  -1.298  -0.342  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.826  -1.577   0.632  1.00  0.00           C  
HETATM   33  O6  UNL     1      -1.666  -2.970   0.594  1.00  0.00           O  
HETATM   34  H1  UNL     1       3.856  -3.111  -1.123  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.184  -2.210  -1.823  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.591  -1.779  -2.401  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.950  -1.525   0.309  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.822  -0.082  -1.320  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.219   0.523  -1.809  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.971   1.541   0.518  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.593   0.960   0.906  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.596   3.566   0.791  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.414  -0.240   1.324  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.031  -2.229   2.231  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.916  -3.059   0.685  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.513  -3.283  -0.728  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.266  -2.081  -1.991  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.102  -2.949  -1.324  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.158   1.477  -1.043  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.905  -0.014  -2.099  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.763   1.513   0.888  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.609   0.030   1.928  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.116   0.909   1.834  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.342   3.004  -0.878  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.072   2.885  -0.689  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.390   2.113  -2.142  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.595   2.544   1.221  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.563   0.924   1.894  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.426   1.781   2.865  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.861   2.803   1.476  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.366   2.562  -0.244  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.345   1.381  -1.090  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.820   1.798  -1.856  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.667  -1.312   0.568  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.205  -1.272  -1.239  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.559  -0.355  -0.600  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.346   0.280  -1.732  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.816  -1.882   0.075  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.735  -1.814  -1.305  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.107  -1.338   1.649  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.422  -3.341   1.109  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    8   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7   42
CONECT    8    9   19   43
CONECT    9   10   44   45
CONECT   10   11   11   12
CONECT   12   13   14   19
CONECT   13   46   47   48
CONECT   14   15   15   32
CONECT   15   16   21
CONECT   16   17   17   18
CONECT   18   19   49   50
CONECT   19   20
CONECT   20   51   52   53
CONECT   21   22   23   30
CONECT   22   54   55   56
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   26   27
CONECT   27   28   29   30
CONECT   28   61   62   63
CONECT   29   64   65   66
CONECT   30   31   67
CONECT   31   32   68   69
CONECT   32   33   70
CONECT   33   71
END

HMDB0037611
     RDKit          3D
Lucidenic acid A
 71 74  0  0  0  0  0  0  0  0999 V2000
    4.1005   -2.0948   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -1.1093   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.1279   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    1.2562    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    2.4200   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    2.3868   -1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    3.5648    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.8850    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -2.1433    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -2.1007    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.5100    2.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -1.4390    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -2.4448   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -0.8738    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.3165   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    0.8872   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.7044   -2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.4872   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.3127    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.5899    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.0465   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.3078   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    1.5400    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.7903    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    0.8117    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494    0.2379    2.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    0.5049   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586    1.6332   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134   -0.7118   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.1389   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.2980   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -1.5768    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -2.9699    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -3.1108   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -2.2097   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.7786   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.5245    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -0.0819   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    0.5228   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    1.5413    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.9597    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    3.5665    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.2403    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -2.2292    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -3.0592    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -3.2832   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -2.0806   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.9489   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    1.4766   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.0143   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.5129    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    0.0295    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.9088    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    3.0041   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    2.8846   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    2.1133   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    2.5439    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.9238    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    1.7812    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    2.8029    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    2.5618   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    1.3808   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.7980   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.3121    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -1.2718   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590   -0.3552   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.2803   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.8818    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -1.8136   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.3378    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -3.3412    1.1091 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  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lucidenate a	Generator
(+)-Lucidenic acid a	HMDB
3,11,15-trioxo-7beta-Hydroxy-5alpha-lanost-8-en-24-Oic acid	HMDB
4-{9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate	Generator

Chemical Formula

C₂₇H₃₈O₆

Average Molecular Weight

458.587

Monoisotopic Molecular Weight

458.266838948

IUPAC Name

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

Traditional Name

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

CAS Registry Number

95311-94-7

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/C27H38O6/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/h14-16,18,28H,7-13H2,1-6H3,(H,32,33)

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037611)

Source

Endogenous

Endogenous (HMDB: HMDB0037611)

Plant

Plant (HMDB: HMDB0037611)

Animal

Animal (HMDB: HMDB0037611)

Exogenous

Food

Food (HMDB: HMDB0037611)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0037611)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037611)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037611)

Lipid metabolism pathway (HMDB: HMDB0037611)

Cellular process

Cell signaling (HMDB: HMDB0037611)

Biochemical process

Lipid transport (HMDB: HMDB0037611)

Role

Biological role

Energy source (HMDB: HMDB0037611)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037611)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	194 - 195 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.008 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.69 m³·mol⁻¹	ChemAxon
Polarizability	50.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.121	31661259
DarkChem	[M-H]-	200.064	31661259
DeepCCS	[M-2H]-	243.588	30932474
DeepCCS	[M+Na]+	219.013	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	207.0	32859911
AllCCS	[M+NH4]+	210.5	32859911
AllCCS	[M+Na]+	211.0	32859911
AllCCS	[M-H]-	212.8	32859911
AllCCS	[M+Na-2H]-	214.6	32859911
AllCCS	[M+HCOO]-	216.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.14 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9706 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2872.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	215.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	595.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	671.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1117.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	558.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1596.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	207.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	240.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid A	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4222.8	Standard polar	33892256
Lucidenic acid A	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3165.3	Standard non polar	33892256
Lucidenic acid A	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3731.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid A,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	3709.7	Semi standard non polar	33892256
Lucidenic acid A,1TMS,isomer #2	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	3676.7	Semi standard non polar	33892256
Lucidenic acid A,1TMS,isomer #3	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3599.0	Semi standard non polar	33892256
Lucidenic acid A,1TMS,isomer #4	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	3632.8	Semi standard non polar	33892256
Lucidenic acid A,1TMS,isomer #5	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3645.0	Semi standard non polar	33892256
Lucidenic acid A,2TMS,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[Si](C)(C)C	3619.5	Semi standard non polar	33892256
Lucidenic acid A,2TMS,isomer #10	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3447.2	Semi standard non polar	33892256
Lucidenic acid A,2TMS,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)C(C)(C)C1CC3O	3506.4	Semi standard non polar	33892256
Lucidenic acid A,2TMS,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)C(C)(C)C1CC3O	3530.6	Semi standard non polar	33892256
Lucidenic acid A,2TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3547.2	Semi standard non polar	33892256
Lucidenic acid A,2TMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3517.2	Semi standard non polar	33892256
Lucidenic acid A,2TMS,isomer #6	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	3518.4	Semi standard non polar	33892256
Lucidenic acid A,2TMS,isomer #7	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3514.4	Semi standard non polar	33892256
Lucidenic acid A,2TMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3437.5	Semi standard non polar	33892256
Lucidenic acid A,2TMS,isomer #9	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3421.4	Semi standard non polar	33892256
Lucidenic acid A,3TMS,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)C(C)(C)C1CC3O[Si](C)(C)C	3408.3	Semi standard non polar	33892256
Lucidenic acid A,3TMS,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)C(C)(C)C1CC3O[Si](C)(C)C	3395.4	Standard non polar	33892256
Lucidenic acid A,3TMS,isomer #10	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3292.5	Semi standard non polar	33892256
Lucidenic acid A,3TMS,isomer #10	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3270.1	Standard non polar	33892256
Lucidenic acid A,3TMS,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)C(C)(C)C1CC3O[Si](C)(C)C	3400.6	Semi standard non polar	33892256
Lucidenic acid A,3TMS,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)C(C)(C)C1CC3O[Si](C)(C)C	3538.4	Standard non polar	33892256
Lucidenic acid A,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3400.5	Semi standard non polar	33892256
Lucidenic acid A,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3417.2	Standard non polar	33892256
Lucidenic acid A,3TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3327.3	Semi standard non polar	33892256
Lucidenic acid A,3TMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3407.3	Standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3322.1	Semi standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3271.1	Standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3335.8	Semi standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3406.8	Standard non polar	33892256
Lucidenic acid A,3TMS,isomer #7	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3339.4	Semi standard non polar	33892256
Lucidenic acid A,3TMS,isomer #7	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3363.2	Standard non polar	33892256
Lucidenic acid A,3TMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3318.8	Semi standard non polar	33892256
Lucidenic acid A,3TMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3244.5	Standard non polar	33892256
Lucidenic acid A,3TMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3340.8	Semi standard non polar	33892256
Lucidenic acid A,3TMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3360.4	Standard non polar	33892256
Lucidenic acid A,4TMS,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)C(C)(C)C1CC3O[Si](C)(C)C	3268.1	Semi standard non polar	33892256
Lucidenic acid A,4TMS,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)C(C)(C)C1CC3O[Si](C)(C)C	3415.8	Standard non polar	33892256
Lucidenic acid A,4TMS,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3237.2	Semi standard non polar	33892256
Lucidenic acid A,4TMS,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3300.7	Standard non polar	33892256
Lucidenic acid A,4TMS,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3248.7	Semi standard non polar	33892256
Lucidenic acid A,4TMS,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3407.5	Standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3203.2	Semi standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3335.4	Standard non polar	33892256
Lucidenic acid A,4TMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3231.3	Semi standard non polar	33892256
Lucidenic acid A,4TMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3283.2	Standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3172.5	Semi standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3343.2	Standard non polar	33892256
Lucidenic acid A,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	3958.0	Semi standard non polar	33892256
Lucidenic acid A,1TBDMS,isomer #2	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	3914.8	Semi standard non polar	33892256
Lucidenic acid A,1TBDMS,isomer #3	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3842.0	Semi standard non polar	33892256
Lucidenic acid A,1TBDMS,isomer #4	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	3867.7	Semi standard non polar	33892256
Lucidenic acid A,1TBDMS,isomer #5	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3886.5	Semi standard non polar	33892256
Lucidenic acid A,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)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4101.3	Semi standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3900.3	Semi standard non polar	33892256
Lucidenic acid A,2TBDMS,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)C(C)(C)C1CC3O	3985.6	Semi standard non polar	33892256
Lucidenic acid A,2TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3983.4	Semi standard non polar	33892256
Lucidenic acid A,2TBDMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4028.8	Semi standard non polar	33892256
Lucidenic acid A,2TBDMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3984.5	Semi standard non polar	33892256
Lucidenic acid A,2TBDMS,isomer #6	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	3988.9	Semi standard non polar	33892256
Lucidenic acid A,2TBDMS,isomer #7	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3990.2	Semi standard non polar	33892256
Lucidenic acid A,2TBDMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3890.0	Semi standard non polar	33892256
Lucidenic acid A,2TBDMS,isomer #9	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3896.7	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4105.1	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3977.0	Standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #10	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3908.9	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #10	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3730.9	Standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4084.0	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4135.5	Standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4115.1	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3994.2	Standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3984.3	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #4	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3941.1	Standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4015.9	Semi standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3780.6	Standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4007.0	Semi standard non polar	33892256
Lucidenic acid A,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)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3945.8	Standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #7	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4011.6	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #7	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3885.7	Standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4022.1	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #8	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3732.5	Standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4022.7	Semi standard non polar	33892256
Lucidenic acid A,3TBDMS,isomer #9	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3888.8	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-1114900000-77e374351a1b96065b63	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid A GC-MS (2 TMS) - 70eV, Positive	splash10-0079-2101190000-1c1bd6aef3688d95bdab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid A 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 A 10V, Positive-QTOF	splash10-006x-0001900000-f9bd039d2db6169602ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 20V, Positive-QTOF	splash10-00dm-0005900000-c0d22745ac29e76e4ca4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 40V, Positive-QTOF	splash10-0002-1109200000-5f0b5d70b460968b7a31	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 10V, Negative-QTOF	splash10-0a4r-0000900000-03d745fc987d284114c7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 20V, Negative-QTOF	splash10-052r-1001900000-1522c928e66fbd918caf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 40V, Negative-QTOF	splash10-0a4l-9020400000-0412ed5b1924504c1b22	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 10V, Positive-QTOF	splash10-0a4l-2006900000-d4522404aa88eb2ac693	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 20V, Positive-QTOF	splash10-0a4u-5009200000-556da9ca54fe07ceb736	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 40V, Positive-QTOF	splash10-0lya-5239500000-7010a53f225f83314393	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 10V, Negative-QTOF	splash10-0a4i-0000900000-78d13c057ccdf2bdddaa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 20V, Negative-QTOF	splash10-0a4r-0009800000-e19e60f36bf20311a4bc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid A 40V, Negative-QTOF	splash10-07wj-0009200000-7d04b9f32a431db31934	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

FDB016724

KNApSAcK ID

C00023875

Chemspider ID

16738091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14109375

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 A (HMDB0037611)

MOL for HMDB0037611 (Lucidenic acid A)

3D MOL for HMDB0037611 (Lucidenic acid A)

3D SDF for HMDB0037611 (Lucidenic acid A)

3D-SDF for HMDB0037611 (Lucidenic acid A)

PDB for HMDB0037611 (Lucidenic acid A)

3D PDB for HMDB0037611 (Lucidenic acid A)

SMILES for HMDB0037611 (Lucidenic acid A)

INCHI for HMDB0037611 (Lucidenic acid A)

Structure for HMDB0037611 (Lucidenic acid A)

3D Structure for HMDB0037611 (Lucidenic acid A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra