NP-MRD: Showing NP-Card for 3-Epidehydropachymic acid (NP0137638)

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Record Information

Version

2.0

Created at

2022-05-31 16:01:28 UTC

Updated at

2022-05-31 16:01:28 UTC

NP-MRD ID

NP0137638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Epidehydropachymic acid

Description

3-Epidehydropachymic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 3-Epidehydropachymic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218012D          

 43 46  0  0  1  0            999 V2000
    8.5535   -2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1410   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9660   -3.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3705   -0.3505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.3482   -0.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13  2  1  1  0  0  0
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 29 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652305312218012D          

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    9.6560    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3705   -0.3505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4567    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1551   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7243    0.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3374   -0.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5090    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1216    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1591    1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    0.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7351   -0.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9505   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1659   -0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -0.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3813   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8120   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989   -1.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9440   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9067    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5198   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3044    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3482   -0.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13  2  1  1  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  1  0  0  0
 29 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](CCC(=C)C(C)C)(C(O)=O)[C@@]1([H])[C@]([H])(O)C[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@]([H])(CC[C@]4(C)C3=CC[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-28,35H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27-,28+,31-,32-,33+/m1/s1

> <INCHI_KEY>
RWIALJIVPUCERT-ROLXBSRMSA-N

> <FORMULA>
C33H50O5

> <MOLECULAR_WEIGHT>
526.758

> <EXACT_MASS>
526.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.90470478739087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_LOGP>
5.757789661333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.900497413856183

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.749322250484615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8546782903250003

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
151.5727

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      15.966  -4.989   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      16.736  -3.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.196  -3.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.426  -4.989   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.886  -4.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.116  -3.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.116  -6.323   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.576  -6.323   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.886  -7.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.506  -4.989   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      19.046  -4.989   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.736  -6.323   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.506  -2.322   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      15.969  -2.241   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      16.880  -0.915   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      16.481   0.573   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      15.374  -0.595   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.025   0.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.358  -0.654   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.519   0.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.823  -0.178   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.143   1.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.608   1.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.752   0.773   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      24.897  -0.257   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      25.217   1.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.494   2.609   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.430   2.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.361   0.219   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      27.506  -0.812   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      26.041  -1.288   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.576  -1.763   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.432  -0.733   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.112  -2.239   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.967  -1.209   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.647  -2.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.182  -3.191   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.038  -2.161   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.562  -3.625   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      27.826   0.695   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      28.970  -0.336   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.435   0.140   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      28.650  -1.842   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   15   38                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21   38                                             
CONECT   20   19                                                            
CONECT   21   19   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   33                                             
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   31   40                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   24   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   21   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   13   19   39                                             
CONECT   39   38                                                            
CONECT   40   29   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
3-Epidehydropachymate	Generator

Chemical Formula

C₃₃H₅₀O₅

Average Mass

526.7580 Da

Monoisotopic Mass

526.36582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

168293-15-0

SMILES

[H][C@](CCC(=C)C(C)C)(C(O)=O)[C@@]1([H])[C@]([H])(O)C[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@]([H])(CC[C@]4(C)C3=CC[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-28,35H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27-,28+,31-,32-,33+/m1/s1

InChI Key

RWIALJIVPUCERT-ROLXBSRMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Ergostane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
16-hydroxysteroid
16-alpha-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
Steroid
Delta-7-steroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Unsaturated fatty acid
Fatty acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00024045

Chemspider ID

28648212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15226716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-Epidehydropachymic acid (NP0137638)

MOL for NP0137638 (3-Epidehydropachymic acid)

3D MOL for NP0137638 (3-Epidehydropachymic acid)

3D SDF for NP0137638 (3-Epidehydropachymic acid)

3D-SDF for NP0137638 (3-Epidehydropachymic acid)

PDB for NP0137638 (3-Epidehydropachymic acid)

3D PDB for NP0137638 (3-Epidehydropachymic acid)

SMILES for NP0137638 (3-Epidehydropachymic acid)

INCHI for NP0137638 (3-Epidehydropachymic acid)

Structure for NP0137638 (3-Epidehydropachymic acid)

3D Structure for NP0137638 (3-Epidehydropachymic acid)