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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:34:21 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036434

Secondary Accession Numbers

HMDB36434

Metabolite Identification

Common Name

Lucidenic acid E2

Description

Lucidenic acid E2, also known as lucidenate E2, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Lucidenic acid E2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309082D          

 37 40  0  0  0  0            999 V2000
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    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
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    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
    1.2505    4.1411    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
   -2.8091    1.7384    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
    0.9702    4.9171    0.0000 O   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
   -3.1200    0.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    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
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 21  1  0  0  0  0
 36 24  2  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
M  END

HMDB0036434
     RDKit          3D
Lucidenic acid E2
 77 80  0  0  0  0  0  0  0  0999 V2000
    3.3633   -4.0844    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -3.0281   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.0542   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0171    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.0505    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.1897    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.9560    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.3041    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    0.7825   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.3013   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    2.1897   -2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    0.6870   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    0.4705   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.5787    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -1.9788   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.4601    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    0.3684    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    0.0279    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -1.2781    0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    0.3754   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -0.4930   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    1.7982   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    1.3648    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    2.0952    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.4159   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    3.6057   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    1.7152   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    0.7227   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.3236   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.6533    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    0.3885    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.7065   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -1.5929   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.3421    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -2.6794   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.3892    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.4166    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -4.3775    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -3.6758    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -4.9344   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.2050   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.3225   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.3268   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    1.4458   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -2.3185   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -2.6494    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338   -2.2339   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.4645    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -0.0229    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.4454    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.0996    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    0.6717    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -1.7829    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.8018   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937   -1.3799   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139    0.0292   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    1.9455   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    1.9539   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    2.5549   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    1.5650    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    2.4796    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.0260    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    2.4780   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.2186   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.1685   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    1.5784   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    3.4607   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.6417    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    3.0852    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.9605    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -0.1043    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057   -0.2215   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -1.2843   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -3.5347   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.5043    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.2828    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.5610    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
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 20 21  1  0
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  9 23  1  0
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 14  8  1  0
 36 23  1  0
 20 13  1  0
  1 38  1  0
  1 39  1  0
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  5 41  1  0
 12 42  1  0
 12 43  1  0
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 15 45  1  0
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 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 35 74  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
M  END


  Mrv0541 05061309082D          

 37 40  0  0  0  0            999 V2000
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    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
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    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
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    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.9702    4.9171    0.0000 O   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
   -3.1200    0.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    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
  9  8  1  0  0  0  0
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 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 21  1  0  0  0  0
 36 24  2  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036434

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)

> <INCHI_KEY>
ASPCIAWQVXVATP-UHFFFAOYSA-N

> <FORMULA>
C29H40O8

> <MOLECULAR_WEIGHT>
516.6231

> <EXACT_MASS>
516.272318256

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.66829342261148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.339970676666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.85816167544156

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9437311556242394

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785836474399762

> <JCHEM_POLAR_SURFACE_AREA>
135.04

> <JCHEM_REFRACTIVITY>
134.17879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.68e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036434
     RDKit          3D
Lucidenic acid E2
 77 80  0  0  0  0  0  0  0  0999 V2000
    3.3633   -4.0844    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -3.0281   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.0542   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0171    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.0505    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.1897    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.9560    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.3041    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    0.7825   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.3013   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    2.1897   -2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    0.6870   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    0.4705   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.5787    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -1.9788   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.4601    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    0.3684    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    0.0279    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -1.2781    0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    0.3754   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -0.4930   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    1.7982   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    1.3648    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    2.0952    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.4159   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    3.6057   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    1.7152   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    0.7227   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.3236   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.6533    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    0.3885    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.7065   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -1.5929   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.3421    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -2.6794   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.3892    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.4166    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -4.3775    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -3.6758    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -4.9344   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.2050   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.3225   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.3268   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    1.4458   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -2.3185   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -2.6494    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338   -2.2339   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.4645    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -0.0229    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.4454    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.0996    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    0.6717    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -1.7829    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.8018   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937   -1.3799   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139    0.0292   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    1.9455   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    1.9539   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    2.5549   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    1.5650    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    2.4796    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.0260    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    2.4780   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.2186   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.1685   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    1.5784   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    3.4607   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.6417    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    3.0852    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.9605    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -0.1043    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057   -0.2215   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -1.2843   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -3.5347   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.5043    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.2828    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.5610    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 36  5  1  0
 14  8  1  0
 36 23  1  0
 20 13  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 35 74  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   7.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.718   3.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.334   7.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   1.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.180   1.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.811   9.179   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.824   1.819   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.189   4.461   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.373   6.011   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   14                                                       
CONECT    9    8   21                                                       
CONECT   10   11   19                                                       
CONECT   11   10   27                                                       
CONECT   12   16   20                                                       
CONECT   13   17   18                                                       
CONECT   14    1    8   16                                                  
CONECT   15    2   30   37                                                  
CONECT   16   12   14   28                                                  
CONECT   17   13   22   31                                                  
CONECT   18   13   26   27                                                  
CONECT   19   10   26   32                                                  
CONECT   20   12   29   33                                                  
CONECT   21    9   34   35                                                  
CONECT   22   17   23   29                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   28   37                                                  
CONECT   26    3    4   18   19                                             
CONECT   27    5   11   18   23                                             
CONECT   28    6   16   25   29                                             
CONECT   29    7   20   22   28                                             
CONECT   30   15                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   21                                                            
CONECT   36   24                                                            
CONECT   37   15   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0036434
HETATM    1  C1  UNL     1       3.363  -4.084   0.477  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.496  -3.028  -0.096  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.261  -3.054  -1.338  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.933  -2.017   0.668  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.128  -1.051   0.085  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.238  -1.190   0.722  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.523  -1.956   1.635  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.234  -0.304   0.141  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.741   0.782  -0.489  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.458   1.301  -1.664  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.938   2.190  -2.345  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.779   0.687  -1.923  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.411   0.471  -0.539  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.704  -0.579   0.228  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.919  -1.979  -0.193  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.138  -0.460   1.691  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.372   0.368   1.826  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.417   0.028   0.762  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.864  -1.278   0.882  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.891   0.375  -0.594  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.429  -0.493  -1.697  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.402   1.798  -0.900  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.482   1.365   0.070  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.128   2.095   1.352  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.998   2.416  -0.860  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.641   3.606  -0.884  1.00  0.00           O  
HETATM   27  C21 UNL     1       1.991   1.715  -1.700  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.643   0.723  -0.714  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.929   1.324  -0.325  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.903   2.653   0.354  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.963   0.389   0.254  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.379  -0.706  -0.707  1.00  0.00           C  
HETATM   33  C27 UNL     1       6.387  -1.593  -0.080  1.00  0.00           C  
HETATM   34  O7  UNL     1       6.748  -1.342   1.097  1.00  0.00           O  
HETATM   35  O8  UNL     1       6.940  -2.679  -0.740  1.00  0.00           O  
HETATM   36  C28 UNL     1       1.623   0.389   0.287  1.00  0.00           C  
HETATM   37  C29 UNL     1       2.051   0.417   1.734  1.00  0.00           C  
HETATM   38  H1  UNL     1       2.906  -4.377   1.448  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.386  -3.676   0.612  1.00  0.00           H  
HETATM   40  H3  UNL     1       3.425  -4.934  -0.203  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.054  -1.205  -1.007  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.441   1.323  -2.521  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.624  -0.327  -2.374  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.187   1.446  -0.001  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.075  -2.319  -0.860  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.829  -2.649   0.709  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.834  -2.234  -0.699  1.00  0.00           H  
HETATM   48  H11 UNL     1      -3.362  -1.464   2.127  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.352  -0.023   2.324  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.217   1.445   1.846  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.859   0.100   2.803  1.00  0.00           H  
HETATM   52  H15 UNL     1      -6.306   0.672   1.033  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.440  -1.783   1.609  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.658  -0.802  -2.434  1.00  0.00           H  
HETATM   55  H18 UNL     1      -5.994  -1.380  -1.282  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.214   0.029  -2.322  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.395   1.946  -0.475  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.465   1.954  -1.999  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.705   2.555  -0.475  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.588   1.565   1.982  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.026   2.480   1.867  1.00  0.00           H  
HETATM   62  H25 UNL     1      -0.416   3.026   1.008  1.00  0.00           H  
HETATM   63  H26 UNL     1       2.714   2.478  -2.051  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.601   1.219  -2.585  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.861  -0.168  -1.352  1.00  0.00           H  
HETATM   66  H29 UNL     1       4.394   1.578  -1.356  1.00  0.00           H  
HETATM   67  H30 UNL     1       4.452   3.461  -0.224  1.00  0.00           H  
HETATM   68  H31 UNL     1       4.500   2.642   1.320  1.00  0.00           H  
HETATM   69  H32 UNL     1       2.909   3.085   0.510  1.00  0.00           H  
HETATM   70  H33 UNL     1       5.916   0.961   0.463  1.00  0.00           H  
HETATM   71  H34 UNL     1       4.654  -0.104   1.182  1.00  0.00           H  
HETATM   72  H35 UNL     1       5.806  -0.221  -1.640  1.00  0.00           H  
HETATM   73  H36 UNL     1       4.520  -1.284  -1.079  1.00  0.00           H  
HETATM   74  H37 UNL     1       7.060  -3.535  -0.238  1.00  0.00           H  
HETATM   75  H38 UNL     1       1.107   0.504   2.341  1.00  0.00           H  
HETATM   76  H39 UNL     1       2.669   1.283   2.018  1.00  0.00           H  
HETATM   77  H40 UNL     1       2.472  -0.561   2.044  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   36   41
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   42   43
CONECT   13   14   20   44
CONECT   14   15   16
CONECT   15   45   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   20   52
CONECT   19   53
CONECT   20   21   22
CONECT   21   54   55   56
CONECT   22   57   58   59
CONECT   23   24   25   36
CONECT   24   60   61   62
CONECT   25   26   26   27
CONECT   27   28   63   64
CONECT   28   29   36   65
CONECT   29   30   31   66
CONECT   30   67   68   69
CONECT   31   32   70   71
CONECT   32   33   72   73
CONECT   33   34   34   35
CONECT   35   74
CONECT   36   37
CONECT   37   75   76   77
END

HMDB0036434
     RDKit          3D
Lucidenic acid E2
 77 80  0  0  0  0  0  0  0  0999 V2000
    3.3633   -4.0844    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -3.0281   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.0542   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0171    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.0505    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.1897    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.9560    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.3041    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    0.7825   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.3013   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    2.1897   -2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    0.6870   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    0.4705   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -0.5787    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -1.9788   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.4601    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    0.3684    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    0.0279    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -1.2781    0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    0.3754   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -0.4930   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    1.7982   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    1.3648    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    2.0952    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.4159   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    3.6057   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    1.7152   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    0.7227   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.3236   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    2.6533    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    0.3885    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.7065   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -1.5929   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.3421    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -2.6794   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.3892    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.4166    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -4.3775    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -3.6758    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -4.9344   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.2050   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.3225   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.3268   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    1.4458   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -2.3185   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -2.6494    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338   -2.2339   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.4645    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -0.0229    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.4454    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.0996    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    0.6717    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -1.7829    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.8018   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937   -1.3799   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139    0.0292   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    1.9455   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    1.9539   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    2.5549   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    1.5650    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    2.4796    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.0260    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    2.4780   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.2186   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.1685   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    1.5784   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    3.4607   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.6417    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    3.0852    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.9605    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -0.1043    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057   -0.2215   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -1.2843   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -3.5347   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.5043    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.2828    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.5610    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 36  5  1  0
 14  8  1  0
 36 23  1  0
 20 13  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 35 74  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lucidenate e2	Generator
12b-Acetoxy-3b-hydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-Oic acid, 9ci	HMDB
12b-Acetoxy-3b-hydroxy-7,11,15-trioxo-25,26,27-trisnorlanost-8-en-24-Oic acid	HMDB
Lucidenic acid e	HMDB
4-[16-(Acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoate	Generator

Chemical Formula

C₂₉H₄₀O₈

Average Molecular Weight

516.6231

Monoisotopic Molecular Weight

516.272318256

IUPAC Name

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

Traditional Name

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

CAS Registry Number

98665-17-9

SMILES

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

InChI Identifier

InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)

InChI Key

ASPCIAWQVXVATP-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
Steroid ester
3-hydroxysteroid
Hydroxysteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036434)
Cell membrane (HMDB: HMDB0036434)

Cellular substructure

Extracellular (HMDB: HMDB0036434)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036434)

Source

Endogenous

Endogenous (HMDB: HMDB0036434)

Plant

Plant (HMDB: HMDB0036434)

Animal

Animal (HMDB: HMDB0036434)

Exogenous

Food

Food (HMDB: HMDB0036434)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036434)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036434)

Cellular process

Cell signaling (HMDB: HMDB0036434)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036434)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036434)

Nutrient

Nutrient (HMDB: HMDB0036434)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036434)

Emulsifier (HMDB: HMDB0036434)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0087 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.34	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.18 m³·mol⁻¹	ChemAxon
Polarizability	55.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.087	31661259
DarkChem	[M-H]-	210.688	31661259
DeepCCS	[M-2H]-	248.583	30932474
DeepCCS	[M+Na]+	224.007	30932474
AllCCS	[M+H]+	217.6	32859911
AllCCS	[M+H-H2O]+	216.1	32859911
AllCCS	[M+NH4]+	219.0	32859911
AllCCS	[M+Na]+	219.4	32859911
AllCCS	[M-H]-	222.0	32859911
AllCCS	[M+Na-2H]-	224.3	32859911
AllCCS	[M+HCOO]-	227.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid E2	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O	5173.0	Standard polar	33892256
Lucidenic acid E2	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3203.0	Standard non polar	33892256
Lucidenic acid E2	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3818.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid E2,1TMS,isomer #1	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3714.6	Semi standard non polar	33892256
Lucidenic acid E2,1TMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3728.5	Semi standard non polar	33892256
Lucidenic acid E2,1TMS,isomer #3	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3596.5	Semi standard non polar	33892256
Lucidenic acid E2,1TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3661.1	Semi standard non polar	33892256
Lucidenic acid E2,1TMS,isomer #5	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3646.0	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #1	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3629.2	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3527.5	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3525.5	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3545.7	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3547.1	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3527.4	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3581.2	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #7	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3558.7	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3469.7	Semi standard non polar	33892256
Lucidenic acid E2,2TMS,isomer #9	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3467.2	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3451.5	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3760.7	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #10	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3414.1	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #10	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3493.7	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3471.5	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3664.0	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3452.1	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3495.0	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #4	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3409.9	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #4	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3745.7	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3391.4	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3578.0	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3432.7	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3478.7	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3442.1	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3671.4	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3398.9	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3501.8	Standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #9	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3464.5	Semi standard non polar	33892256
Lucidenic acid E2,3TMS,isomer #9	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3414.4	Standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3375.7	Semi standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3715.3	Standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3338.3	Semi standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3553.4	Standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3387.7	Semi standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3463.0	Standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #4	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3349.6	Semi standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #4	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3539.3	Standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3381.6	Semi standard non polar	33892256
Lucidenic acid E2,4TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3474.5	Standard non polar	33892256
Lucidenic acid E2,5TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3335.2	Semi standard non polar	33892256
Lucidenic acid E2,5TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3523.6	Standard non polar	33892256
Lucidenic acid E2,1TBDMS,isomer #1	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3967.9	Semi standard non polar	33892256
Lucidenic acid E2,1TBDMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3957.5	Semi standard non polar	33892256
Lucidenic acid E2,1TBDMS,isomer #3	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3854.3	Semi standard non polar	33892256
Lucidenic acid E2,1TBDMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3900.7	Semi standard non polar	33892256
Lucidenic acid E2,1TBDMS,isomer #5	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3900.4	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #1	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4109.6	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3973.0	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3981.4	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3997.2	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4025.2	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3994.2	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	4036.8	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #7	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	4034.7	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3936.0	Semi standard non polar	33892256
Lucidenic acid E2,2TBDMS,isomer #9	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3931.0	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4117.8	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4371.6	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #10	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	4037.8	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #10	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	4007.9	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4148.5	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4244.9	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4154.0	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4071.9	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #4	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4042.6	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #4	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4316.4	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4022.5	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4145.1	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4075.8	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4011.6	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	4098.1	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	4241.6	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	4073.7	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	4056.3	Standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #9	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	4126.1	Semi standard non polar	33892256
Lucidenic acid E2,3TBDMS,isomer #9	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3935.5	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 E2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2010910000-0c211f3572633877fb13	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid E2 GC-MS (2 TMS) - 70eV, Positive	splash10-0002-3100129000-bcfef14b59f8be0dabfa	2017-10-06	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 E2 10V, Positive-QTOF	splash10-000t-0000910000-ca2d029e28d6bfd78bba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 20V, Positive-QTOF	splash10-0kas-0000900000-745dc133a265c38c54ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 40V, Positive-QTOF	splash10-0gbi-5414900000-a34ad28ffbea69eb5deb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 10V, Negative-QTOF	splash10-01b9-1000970000-cc84d5d25a5ff0af2978	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 20V, Negative-QTOF	splash10-0avi-1000910000-05ce1ea77569870abe0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 40V, Negative-QTOF	splash10-0a4i-9020700000-97d8e5ec32a715898ffd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 10V, Positive-QTOF	splash10-014j-0001950000-cf5c8e306b76ef448bab	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 20V, Positive-QTOF	splash10-0aw9-2004910000-924d4b6595759566a625	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 40V, Positive-QTOF	splash10-0a4l-9312400000-62a128df39e9ad5e097d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 10V, Negative-QTOF	splash10-014i-0000290000-4af2cdbb6b72ea25dd56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 20V, Negative-QTOF	splash10-066r-7001490000-36dbb73e657262062a71	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid E2 40V, Negative-QTOF	splash10-052f-9001820000-63dcabd3457e25c7472f	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

FDB015321

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74028535

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 E2 (HMDB0036434)

MOL for HMDB0036434 (Lucidenic acid E2)

3D MOL for HMDB0036434 (Lucidenic acid E2)

3D SDF for HMDB0036434 (Lucidenic acid E2)

3D-SDF for HMDB0036434 (Lucidenic acid E2)

PDB for HMDB0036434 (Lucidenic acid E2)

3D PDB for HMDB0036434 (Lucidenic acid E2)

SMILES for HMDB0036434 (Lucidenic acid E2)

INCHI for HMDB0036434 (Lucidenic acid E2)

Structure for HMDB0036434 (Lucidenic acid E2)

3D Structure for HMDB0036434 (Lucidenic acid E2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra