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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:28:45 UTC

Update Date

2022-03-07 02:55:40 UTC

HMDB ID

HMDB0038199

Secondary Accession Numbers

HMDB38199

Metabolite Identification

Common Name

Lucidenic acid D1

Description

Lucidenic acid D1, also known as lucidenate D1, 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 D1.

Structure

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


  Mrv0541 05061310172D          

 34 37  0  0  0  0            999 V2000
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    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
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  2  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 19  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  2  0  0  0  0
M  END

HMDB0038199
     RDKit          3D
Lucidenic acid D1
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.8811   -1.1007   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.1974   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    1.2805    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    1.6503    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    0.6031    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    0.2526    2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.0390   -0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.1972   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.6247   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.2947   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.9823   -2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.1240   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.0131   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -0.0759   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.1361    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.0093    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.0337    2.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    0.2011    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.8378    1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.4047   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.8832    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -0.3385    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -0.2865    2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.7199    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.9862    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.8188    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160   -1.0113    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    0.5971    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    1.4402    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    1.1597   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    0.6649    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.2726   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.0667   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    0.0229   -2.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -1.2963   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -1.9506   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368   -1.2154    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.5735   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    0.7835    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    2.1921    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.9933   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    2.5757    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547   -0.8958    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -0.2061   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    2.1164    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.1955   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.7503   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -0.4181   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -1.6519   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -2.1783    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -2.1711    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -2.5234   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.2024    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.6467    2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -0.4379    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.9689   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -2.4353    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -2.6826    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -2.5611   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.8370    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005    2.2948    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    1.9228    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    2.1578   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865    0.4458   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473    1.2918   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.6701    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    1.1091   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -0.6439   -1.5304 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  2  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20  8  1  0
 31 22  1  0
 20 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
M  END


  Mrv0541 05061310172D          

 34 37  0  0  0  0            999 V2000
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    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
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  2  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 19  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038199

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-14,16H,7-12H2,1-6H3,(H,31,32)

> <INCHI_KEY>
LCFUTECDUKUAFQ-UHFFFAOYSA-N

> <FORMULA>
C27H34O7

> <MOLECULAR_WEIGHT>
470.5547

> <EXACT_MASS>
470.230453442

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83161219808758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.534116799333335

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.640977072867024

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0241099211227676

> <JCHEM_PKA_STRONGEST_BASIC>
-7.184949164579997

> <JCHEM_POLAR_SURFACE_AREA>
122.65

> <JCHEM_REFRACTIVITY>
123.6635999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038199
     RDKit          3D
Lucidenic acid D1
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.8811   -1.1007   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.1974   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    1.2805    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    1.6503    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    0.6031    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    0.2526    2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.0390   -0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.1972   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.6247   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.2947   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.9823   -2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.1240   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.0131   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -0.0759   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.1361    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.0093    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.0337    2.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    0.2011    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.8378    1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.4047   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.8832    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -0.3385    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -0.2865    2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.7199    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.9862    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.8188    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160   -1.0113    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    0.5971    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    1.4402    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    1.1597   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    0.6649    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.2726   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.0667   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    0.0229   -2.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -1.2963   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -1.9506   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368   -1.2154    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.5735   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    0.7835    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    2.1921    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.9933   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    2.5757    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547   -0.8958    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -0.2061   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    2.1164    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.1955   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.7503   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -0.4181   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -1.6519   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -2.1783    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -2.1711    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -2.5234   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.2024    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.6467    2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -0.4379    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.9689   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -2.4353    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -2.6826    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -2.5611   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.8370    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005    2.2948    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    1.9228    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    2.1578   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865    0.4458   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473    1.2918   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.6701    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    1.1091   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -0.6439   -1.5304 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  2  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20  8  1  0
 31 22  1  0
 20 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  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      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.943   1.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.180   1.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.397   9.162   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.342  10.377   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.129   9.372   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.373   6.011   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8   13                                                       
CONECT    8    7   19                                                       
CONECT    9   10   17                                                       
CONECT   10    9   25                                                       
CONECT   11   14   18                                                       
CONECT   12   15   16                                                       
CONECT   13    1    7   14                                                  
CONECT   14   11   13   26                                                  
CONECT   15   12   20   28                                                  
CONECT   16   12   24   25                                                  
CONECT   17    9   24   29                                                  
CONECT   18   11   27   30                                                  
CONECT   19    8   31   32                                                  
CONECT   20   15   21   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   26   34                                                  
CONECT   24    2    3   16   17                                             
CONECT   25    4   10   16   21                                             
CONECT   26    5   14   23   27                                             
CONECT   27    6   18   20   26                                             
CONECT   28   15                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   19                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0038199
HETATM    1  C1  UNL     1       4.881  -1.101  -0.098  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.213   0.197  -0.320  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.671   1.281   0.626  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.124   1.650   0.527  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.098   0.603   0.852  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.304   0.253   2.063  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.829  -0.039  -0.128  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.820   0.197  -0.728  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.297   1.625  -0.930  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.962   1.295  -1.491  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.221   1.982  -2.155  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.610  -0.124  -1.098  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.716  -1.013  -2.281  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.755  -0.076  -0.611  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.171  -0.136   0.630  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.115   0.009   1.652  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.429  -0.034   2.842  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.272   0.201   1.251  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.036   0.838   1.963  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.692  -0.405  -0.038  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.665  -1.883   0.176  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.599  -0.338   0.980  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.864  -0.287   2.440  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.984  -1.720   0.495  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.439  -1.986   0.479  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.312  -0.819   0.535  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.516  -1.011   0.673  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.879   0.597   0.438  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.338   1.440   1.593  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.577   1.160  -0.809  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.395   0.665   0.180  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.213   0.273  -1.287  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.794   0.067  -1.640  1.00  0.00           C  
HETATM   34  O7  UNL     1      -1.541   0.023  -2.879  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.616  -1.296  -0.911  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.153  -1.951  -0.227  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.437  -1.215   0.854  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.744   0.574  -1.305  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.623   0.784   1.657  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.086   2.192   0.576  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.263   1.993  -0.544  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.339   2.576   1.116  1.00  0.00           H  
HETATM   43  H9  UNL     1       8.355  -0.896   0.057  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.801  -0.206  -1.798  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.126   2.116   0.043  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.930   2.196  -1.610  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.145  -1.750  -2.307  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.719  -0.418  -3.242  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.606  -1.652  -2.365  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.230  -2.178   1.110  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.596  -2.171   0.466  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.956  -2.523  -0.639  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.436  -1.202   2.911  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.645   0.647   2.952  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.979  -0.438   2.566  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.524  -1.969  -0.466  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.519  -2.435   1.237  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.759  -2.683   1.310  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.713  -2.561  -0.454  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.985   0.837   2.273  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.001   2.295   1.278  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.492   1.923   2.118  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.202   2.158  -1.035  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.586   0.446  -1.634  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.647   1.292  -0.494  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.999   1.670   0.312  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.672   1.109  -1.879  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.766  -0.644  -1.530  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    8   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7   43
CONECT    8    9   20   44
CONECT    9   10   45   46
CONECT   10   11   11   12
CONECT   12   13   14   20
CONECT   13   47   48   49
CONECT   14   15   15   33
CONECT   15   16   22
CONECT   16   17   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   50   51   52
CONECT   22   23   24   31
CONECT   23   53   54   55
CONECT   24   25   56   57
CONECT   25   26   58   59
CONECT   26   27   27   28
CONECT   28   29   30   31
CONECT   29   60   61   62
CONECT   30   63   64   65
CONECT   31   32   66
CONECT   32   33   67   68
CONECT   33   34   34
END

HMDB0038199
     RDKit          3D
Lucidenic acid D1
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.8811   -1.1007   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.1974   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    1.2805    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    1.6503    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    0.6031    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    0.2526    2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.0390   -0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.1972   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.6247   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.2947   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    1.9823   -2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.1240   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.0131   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -0.0759   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.1361    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    0.0093    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.0337    2.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    0.2011    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.8378    1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.4047   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.8832    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -0.3385    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -0.2865    2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.7199    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.9862    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.8188    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160   -1.0113    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    0.5971    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    1.4402    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    1.1597   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    0.6649    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.2726   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.0667   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    0.0229   -2.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -1.2963   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -1.9506   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368   -1.2154    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.5735   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    0.7835    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    2.1921    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.9933   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    2.5757    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547   -0.8958    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -0.2061   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    2.1164    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.1955   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.7503   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -0.4181   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -1.6519   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -2.1783    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -2.1711    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -2.5234   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.2024    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.6467    2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -0.4379    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.9689   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -2.4353    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -2.6826    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -2.5611   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.8370    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005    2.2948    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    1.9228    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    2.1578   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865    0.4458   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473    1.2918   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.6701    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    1.1091   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -0.6439   -1.5304 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  2  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20  8  1  0
 31 22  1  0
 20 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lucidenate D1	Generator
3,7,11,12,15-pentaoxo-25,26,27-Trisnorlanost-8-en-24-Oic acid	HMDB
4,4,14-Trimethyl-3,7,11,12,15-pentaoxo-5a-chol-8-en-24-Oic acid, 9ci	HMDB
4-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate	Generator

Chemical Formula

C₂₇H₃₄O₇

Average Molecular Weight

470.5547

Monoisotopic Molecular Weight

470.230453442

IUPAC Name

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

Traditional Name

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

CAS Registry Number

97653-95-7

SMILES

CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C27H34O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-14,16H,7-12H2,1-6H3,(H,31,32)

InChI Key

LCFUTECDUKUAFQ-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
Bile acid, alcohol, or derivatives
3-oxosteroid
11-oxosteroid
15-oxosteroid
12-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Cyclohexenone
Ketone
Cyclic ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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: HMDB0038199)

Source

Endogenous

Endogenous (HMDB: HMDB0038199)

Plant

Plant (HMDB: HMDB0038199)

Animal

Animal (HMDB: HMDB0038199)

Exogenous

Food

Food (HMDB: HMDB0038199)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0038199)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038199)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038199)

Lipid metabolism pathway (HMDB: HMDB0038199)

Cellular process

Cell signaling (HMDB: HMDB0038199)

Biochemical process

Lipid transport (HMDB: HMDB0038199)

Role

Biological role

Energy source (HMDB: HMDB0038199)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038199)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	229 - 231 °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	0.014 g/L	ALOGPS
logP	3.37	ALOGPS
logP	4.53	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.66 m³·mol⁻¹	ChemAxon
Polarizability	49.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	207.585	31661259
DarkChem	[M-H]-	201.286	31661259
DeepCCS	[M-2H]-	244.12	30932474
DeepCCS	[M+Na]+	219.544	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.5	32859911
AllCCS	[M+NH4]+	210.0	32859911
AllCCS	[M+Na]+	210.5	32859911
AllCCS	[M-H]-	215.2	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	218.9	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.	6.5 minutes	32390414
Predicted by Siyang on May 30, 2022	14.874 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2930.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	218.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	171.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	617.3 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	706.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	79.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1222.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	573.0 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	1657.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	338.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	194.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	207.0 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid D1	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	4925.9	Standard polar	33892256
Lucidenic acid D1	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	2792.5	Standard non polar	33892256
Lucidenic acid D1	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3734.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid D1,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3631.7	Semi standard non polar	33892256
Lucidenic acid D1,1TMS,isomer #2	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3526.3	Semi standard non polar	33892256
Lucidenic acid D1,1TMS,isomer #3	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3528.8	Semi standard non polar	33892256
Lucidenic acid D1,1TMS,isomer #4	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3497.1	Semi standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3480.8	Semi standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3399.9	Standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3474.9	Semi standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3382.8	Standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3472.5	Semi standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3505.1	Standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3398.2	Semi standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3223.3	Standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3431.4	Semi standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3318.7	Standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3409.3	Semi standard non polar	33892256
Lucidenic acid D1,2TMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3330.2	Standard non polar	33892256
Lucidenic acid D1,3TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3295.0	Semi standard non polar	33892256
Lucidenic acid D1,3TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	3265.9	Standard non polar	33892256
Lucidenic acid D1,3TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3360.1	Semi standard non polar	33892256
Lucidenic acid D1,3TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	3367.0	Standard non polar	33892256
Lucidenic acid D1,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3333.8	Semi standard non polar	33892256
Lucidenic acid D1,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3380.5	Standard non polar	33892256
Lucidenic acid D1,3TMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3340.4	Semi standard non polar	33892256
Lucidenic acid D1,3TMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3210.4	Standard non polar	33892256
Lucidenic acid D1,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3261.5	Semi standard non polar	33892256
Lucidenic acid D1,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3258.7	Standard non polar	33892256
Lucidenic acid D1,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3903.0	Semi standard non polar	33892256
Lucidenic acid D1,1TBDMS,isomer #2	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3766.9	Semi standard non polar	33892256
Lucidenic acid D1,1TBDMS,isomer #3	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3778.8	Semi standard non polar	33892256
Lucidenic acid D1,1TBDMS,isomer #4	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3761.9	Semi standard non polar	33892256
Lucidenic acid D1,2TBDMS,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)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3963.7	Semi standard non polar	33892256
Lucidenic acid D1,2TBDMS,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)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3810.1	Standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3973.0	Semi standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3795.9	Standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3936.2	Semi standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3916.2	Standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3868.6	Semi standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3588.3	Standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3884.7	Semi standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #5	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3674.7	Standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3874.1	Semi standard non polar	33892256
Lucidenic acid D1,2TBDMS,isomer #6	CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3693.5	Standard non polar	33892256
Lucidenic acid D1,3TBDMS,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)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4005.3	Semi standard non polar	33892256
Lucidenic acid D1,3TBDMS,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)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	3807.4	Standard non polar	33892256
Lucidenic acid D1,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4020.5	Semi standard non polar	33892256
Lucidenic acid D1,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3913.4	Standard non polar	33892256
Lucidenic acid D1,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4001.6	Semi standard non polar	33892256
Lucidenic acid D1,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3935.4	Standard non polar	33892256
Lucidenic acid D1,3TBDMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3982.3	Semi standard non polar	33892256
Lucidenic acid D1,3TBDMS,isomer #4	CC(CCC(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3697.3	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 D1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0003900000-3a16d24e72fb735db994	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid D1 GC-MS (1 TMS) - 70eV, Positive	splash10-0200-2102390000-6852000fcd6caec19d4c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid D1 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 D1 10V, Positive-QTOF	splash10-0uk9-0000900000-72b6d194a967b3671e99	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 20V, Positive-QTOF	splash10-1170-0003900000-c4fd4c4f7c2adb235044	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 40V, Positive-QTOF	splash10-0ufs-9505600000-33360f3ebcd9c2187909	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 10V, Negative-QTOF	splash10-014i-0000900000-7d507ff3182b72376240	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 20V, Negative-QTOF	splash10-016r-1010900000-0bdd22751a9400078e75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 40V, Negative-QTOF	splash10-0a4i-9112500000-c94816d6a62213ca85a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 10V, Negative-QTOF	splash10-014i-0000900000-500c478772eeb506b4af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 20V, Negative-QTOF	splash10-014j-0005900000-b8d27e4acc45a372b036	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 40V, Negative-QTOF	splash10-00mk-0009800000-77194d4cd5ccfbe3748e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 10V, Positive-QTOF	splash10-0fk9-0004900000-2191300fe48665a681a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 20V, Positive-QTOF	splash10-016r-2009500000-3bacc8b791fa2ab7d2bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D1 40V, Positive-QTOF	splash10-0rkc-9415500000-d04f31d21614e222a0d8	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

FDB017438

KNApSAcK ID

C00011622

Chemspider ID

453998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14109376

PDB ID

Not Available

ChEBI ID

169639

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 D1 (HMDB0038199)

MOL for HMDB0038199 (Lucidenic acid D1)

3D MOL for HMDB0038199 (Lucidenic acid D1)

3D SDF for HMDB0038199 (Lucidenic acid D1)

3D-SDF for HMDB0038199 (Lucidenic acid D1)

PDB for HMDB0038199 (Lucidenic acid D1)

3D PDB for HMDB0038199 (Lucidenic acid D1)

SMILES for HMDB0038199 (Lucidenic acid D1)

INCHI for HMDB0038199 (Lucidenic acid D1)

Structure for HMDB0038199 (Lucidenic acid D1)

3D Structure for HMDB0038199 (Lucidenic acid D1)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra