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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:55:03 UTC

Update Date

2022-03-07 02:54:18 UTC

HMDB ID

HMDB0034982

Secondary Accession Numbers

HMDB34982

Metabolite Identification

Common Name

10-Epijunenol

Description

10-Epijunenol belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on 10-Epijunenol.

Structure

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

HMDB0034982
     RDKit          3D
10-Epijunenol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.1510    2.7985    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.5927    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    1.3688   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    0.0355   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -1.0796    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -0.7800   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.5689   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.9052    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.4870   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.4088    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    0.0960    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.6674   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -1.0133    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    0.7489    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    1.3637    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    0.4311    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    3.6381    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    3.0493    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    2.1343    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.6799   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.2374   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.0646    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.0204   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -1.3508    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    0.3120   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -1.4571   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.4761   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -1.9382    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -2.8837   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -1.0773   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -2.3379   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -0.8582    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.9006    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    1.7278   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    0.6693   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    0.1061   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -1.5428    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -0.6105    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -1.7396   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5395   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.6665    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.1819    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv0541 02241218292D          

 16 17  0  0  0  0            999 V2000
    0.0000    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034982

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2(C)CCCC(=C)C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3

> <INCHI_KEY>
MSJJKJCIFIGTJY-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.457566636753516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-ol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.694077806

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18777520874662212

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.11789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034982
     RDKit          3D
10-Epijunenol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.1510    2.7985    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.5927    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    1.3688   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    0.0355   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -1.0796    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -0.7800   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.5689   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.9052    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.4870   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.4088    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    0.0960    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.6674   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -1.0133    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    0.7489    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    1.3637    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    0.4311    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    3.6381    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    3.0493    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    2.1343    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.6799   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.2374   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.0646    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.0204   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -1.3508    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    0.3120   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -1.4571   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.4761   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -1.9382    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -2.8837   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -1.0773   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -2.3379   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -0.8582    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.9006    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    1.7278   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    0.6693   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    0.1061   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -1.5428    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -0.6105    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -1.7396   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5395   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.6665    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.1819    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.332   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.332  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.666  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.666  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.155   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -2.695   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.000  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.000   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.666   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.666  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.666  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.000  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    7   15                                                  
CONECT    4    5                                                            
CONECT    5    4    6    9                                                  
CONECT    6    5    7   12                                                  
CONECT    7    3    6    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    1    6   11   13                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    3   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0034982
HETATM    1  C1  UNL     1      -1.151   2.798   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.676   1.593   0.161  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.043   1.369  -0.329  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.613   0.035  -0.065  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.680  -1.080   0.164  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.246  -0.780  -0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.266  -0.569  -1.747  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.336  -1.905   0.059  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.056  -1.487  -0.436  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.538  -0.409   0.466  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.914   0.096   0.117  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.015   0.667  -1.255  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.935  -1.013   0.341  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.602   0.749   0.545  1.00  0.00           C  
HETATM   15  O1  UNL     1       0.881   1.364   1.795  1.00  0.00           O  
HETATM   16  C15 UNL     1      -0.843   0.431   0.525  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.803   3.638   0.011  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.174   3.049   0.638  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.715   2.134   0.165  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.064   1.680  -1.415  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.272  -0.237  -0.941  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.337   0.065   0.802  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.978  -2.020  -0.356  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.638  -1.351   1.251  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.684   0.312  -2.084  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.857  -1.457  -2.315  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.318  -0.476  -2.151  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.235  -1.938   1.182  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.627  -2.884  -0.334  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.948  -1.077  -1.450  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.734  -2.338  -0.487  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.630  -0.858   1.498  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.161   0.901   0.844  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.678   1.728  -1.311  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.108   0.669  -1.540  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.503   0.106  -2.039  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.678  -1.543   1.276  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.953  -0.611   0.422  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.870  -1.740  -0.510  1.00  0.00           H  
HETATM   40  H24 UNL     1       0.866   1.540  -0.219  1.00  0.00           H  
HETATM   41  H25 UNL     1       0.628   0.667   2.469  1.00  0.00           H  
HETATM   42  H26 UNL     1      -1.143   0.182   1.590  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   16
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7    8   16
CONECT    7   25   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   14   32
CONECT   11   12   13   33
CONECT   12   34   35   36
CONECT   13   37   38   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   42
END

HMDB0034982
     RDKit          3D
10-Epijunenol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.1510    2.7985    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.5927    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    1.3688   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    0.0355   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -1.0796    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -0.7800   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.5689   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.9052    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.4870   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.4088    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    0.0960    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    0.6674   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -1.0133    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    0.7489    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    1.3637    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    0.4311    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    3.6381    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    3.0493    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    2.1343    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643    1.6799   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.2374   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.0646    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.0204   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -1.3508    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    0.3120   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -1.4571   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.4761   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -1.9382    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -2.8837   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -1.0773   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -2.3379   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -0.8582    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.9006    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    1.7278   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    0.6693   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    0.1061   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -1.5428    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -0.6105    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -1.7396   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5395   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.6665    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.1819    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Triol derivative OF 11,13-dihydroreynosin	HMDB

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-ol

Traditional Name

2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalen-1-ol

CAS Registry Number

62358-38-7

SMILES

CC(C)C1CCC2(C)CCCC(=C)C2C1O

InChI Identifier

InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3

InChI Key

MSJJKJCIFIGTJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	31 °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	0.013 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.69	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.12 m³·mol⁻¹	ChemAxon
Polarizability	27.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.497	31661259
DarkChem	[M-H]-	150.815	31661259
DeepCCS	[M+H]+	155.043	30932474
DeepCCS	[M-H]-	152.264	30932474
DeepCCS	[M-2H]-	188.082	30932474
DeepCCS	[M+Na]+	163.782	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	158.2	32859911
AllCCS	[M+Na]+	159.2	32859911
AllCCS	[M-H]-	161.3	32859911
AllCCS	[M+Na-2H]-	162.0	32859911
AllCCS	[M+HCOO]-	162.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Epijunenol	CC(C)C1CCC2(C)CCCC(=C)C2C1O	2065.0	Standard polar	33892256
10-Epijunenol	CC(C)C1CCC2(C)CCCC(=C)C2C1O	1621.2	Standard non polar	33892256
10-Epijunenol	CC(C)C1CCC2(C)CCCC(=C)C2C1O	1632.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Epijunenol,1TMS,isomer #1	C=C1CCCC2(C)CCC(C(C)C)C(O[Si](C)(C)C)C12	1692.7	Semi standard non polar	33892256
10-Epijunenol,1TBDMS,isomer #1	C=C1CCCC2(C)CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C12	1940.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Epijunenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-4920000000-934ee0125dbe59f91cfa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Epijunenol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-4390000000-1593ed12ad1f47df26c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Epijunenol 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 - 10-Epijunenol 10V, Positive-QTOF	splash10-0ab9-0290000000-5f83f357a9b68ba80f68	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 20V, Positive-QTOF	splash10-0ab9-4950000000-b4e682c2dadc378f41b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 40V, Positive-QTOF	splash10-014i-9700000000-f49f184c7059cd08f7f2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 10V, Negative-QTOF	splash10-00di-0090000000-0f2b8a7c3a9b57d08fed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 20V, Negative-QTOF	splash10-00di-0190000000-a0fcd3fb9a15dd7e1c2d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 40V, Negative-QTOF	splash10-0a4i-0930000000-e5a1fe9b6368001a69e5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 10V, Positive-QTOF	splash10-00di-0090000000-d4d7ec3f71a4754e6c9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 20V, Positive-QTOF	splash10-00di-6950000000-72f296173e32be722d85	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 40V, Positive-QTOF	splash10-0a4i-9300000000-77b3a7cabdf381ac66e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 20V, Negative-QTOF	splash10-00di-0090000000-7d690b3f315e99a097d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Epijunenol 40V, Negative-QTOF	splash10-00di-0970000000-ee436449b7993cea7b7b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB013583

KNApSAcK ID

C00012805

Chemspider ID

35013809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

573015

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 10-Epijunenol (HMDB0034982)

MOL for HMDB0034982 (10-Epijunenol)

3D MOL for HMDB0034982 (10-Epijunenol)

3D SDF for HMDB0034982 (10-Epijunenol)

3D-SDF for HMDB0034982 (10-Epijunenol)

PDB for HMDB0034982 (10-Epijunenol)

3D PDB for HMDB0034982 (10-Epijunenol)

SMILES for HMDB0034982 (10-Epijunenol)

INCHI for HMDB0034982 (10-Epijunenol)

Structure for HMDB0034982 (10-Epijunenol)

3D Structure for HMDB0034982 (10-Epijunenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra