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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:55:56 UTC

Update Date

2021-09-23 20:55:56 UTC

HMDB ID

HMDB0302820

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elemenal

Description

Elemenal is a member of the class of compounds known as elemane sesquiterpenoids. Elemane sesquiterpenoids are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. Elemenal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Elemenal can be found in pot marjoram, which makes elemenal a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302820
     RDKit          3D
Elemenal
 38 38  0  0  0  0  0  0  0  0999 V2000
   -2.3219   -0.9221    2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -0.2474    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.8445    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.5707   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.8898    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.3026    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -0.2348   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    0.2869    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.1205    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    1.2975   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.7574   -1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.8524   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.1647   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.2041   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.3264   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    2.2094   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.4696    3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.9608    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.7852    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -1.6580    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -2.6411   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.0921   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -2.4735    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.5994   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -0.8437    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -2.1162    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.7036   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    0.2561    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.8612    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    1.6778   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    1.5612   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    1.3583    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -0.3884   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.6909   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    2.1503   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    2.4549   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.1246   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.7821   -2.7636 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 13  3  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END


  Mrv1533004191517232D          

 16 16  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302820

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3

> <INCHI_KEY>
DJZHNAGRSWMVPA-UHFFFAOYSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.160948321866233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]prop-2-enal

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7700573250000007

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.499246185861692

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.01799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]prop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302820
     RDKit          3D
Elemenal
 38 38  0  0  0  0  0  0  0  0999 V2000
   -2.3219   -0.9221    2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -0.2474    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.8445    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.5707   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.8898    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.3026    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -0.2348   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    0.2869    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.1205    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    1.2975   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.7574   -1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.8524   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.1647   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.2041   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.3264   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    2.2094   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.4696    3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.9608    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.7852    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -1.6580    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -2.6411   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.0921   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -2.4735    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.5994   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -0.8437    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -2.1162    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.7036   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    0.2561    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.8612    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    1.6778   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    1.5612   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    1.3583    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -0.3884   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.6909   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    2.1503   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    2.4549   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.1246   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.7821   -2.7636 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 13  3  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.241   4.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0302820
HETATM    1  C1  UNL     1      -2.322  -0.922   2.341  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.587  -0.247   1.468  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.071  -0.845   0.216  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.227  -1.571  -0.461  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.014  -1.890   0.484  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.325  -1.303   0.839  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.760  -0.235  -0.128  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.074   0.287   0.272  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.688  -0.121   1.361  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.760   1.297  -0.543  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.262   1.757  -1.605  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.707   0.852  -0.235  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.558   0.165  -0.754  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.495   1.204  -1.172  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.721   1.326  -0.759  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.971   2.209  -2.170  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.691  -0.470   3.252  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.581  -1.961   2.171  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.361   0.785   1.692  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.095  -1.658   0.221  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.921  -2.641  -0.648  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.513  -1.092  -1.434  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.351  -2.474   1.367  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.098  -2.599  -0.353  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.243  -0.844   1.845  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.059  -2.116   0.869  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.825  -0.704  -1.145  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.658   0.256   1.669  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.216  -0.861   1.974  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.716   1.678  -0.253  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.008   1.561  -1.018  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.509   1.358   0.713  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.224  -0.388  -1.661  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.228   0.691  -0.055  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.338   2.150  -1.144  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.824   2.455  -2.833  1.00  0.00           H  
HETATM   37  H21 UNL     1      -0.687   3.125  -1.620  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.132   1.782  -2.764  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    5   13
CONECT    4   20   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   12   27
CONECT    8    9    9   10
CONECT    9   28   29
CONECT   10   11   11   30
CONECT   12   13   31   32
CONECT   13   14   33
CONECT   14   15   15   16
CONECT   15   34   35
CONECT   16   36   37   38
END

HMDB0302820
     RDKit          3D
Elemenal
 38 38  0  0  0  0  0  0  0  0999 V2000
   -2.3219   -0.9221    2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -0.2474    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.8445    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.5707   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.8898    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.3026    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -0.2348   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    0.2869    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.1205    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    1.2975   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.7574   -1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.8524   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.1647   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.2041   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.3264   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    2.2094   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -0.4696    3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.9608    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.7852    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -1.6580    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -2.6411   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.0921   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -2.4735    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.5994   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -0.8437    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -2.1162    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.7036   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    0.2561    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.8612    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    1.6778   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    1.5612   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    1.3583    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -0.3884   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.6909   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    2.1503   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    2.4549   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.1246   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.7821   -2.7636 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 13  3  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O

Average Molecular Weight

218.34

Monoisotopic Molecular Weight

218.167065328

IUPAC Name

2-[4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]prop-2-enal

Traditional Name

2-[4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]prop-2-enal

CAS Registry Number

Not Available

SMILES

CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O

InChI Identifier

InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3

InChI Key

DJZHNAGRSWMVPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Elemane sesquiterpenoids

Alternative Parents

Substituents

Elemane sesquiterpenoid
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pot marjoram (FooDB: FOOD00123)

Process

Not Available

Role

Not Available

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
logP	4.15	ALOGPS
logP	3.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.02 m³·mol⁻¹	ChemAxon
Polarizability	26.16 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	152.27	32859911
AllCCS	[M+H-H2O]+	148.474	32859911
AllCCS	[M+Na]+	156.817	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M-H]-	157.093	32859911
AllCCS	[M+Na-2H]-	157.758	32859911
AllCCS	[M+HCOO]-	158.593	32859911
DeepCCS	[M+H]+	154.724	30932474
DeepCCS	[M-H]-	152.366	30932474
DeepCCS	[M-2H]-	186.166	30932474
DeepCCS	[M+Na]+	160.992	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 10V, Positive-QTOF	splash10-014i-0490000000-e92f4bdd14e78322dd6d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 20V, Positive-QTOF	splash10-0wmi-4940000000-03d11d100e4b95398fd4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 40V, Positive-QTOF	splash10-0uxr-9300000000-1563d3ef3699f8bf6bbf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 10V, Negative-QTOF	splash10-014i-0090000000-e41f472283bb714211f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 20V, Negative-QTOF	splash10-014i-0290000000-86f0ce22c47f7a59c71a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 40V, Negative-QTOF	splash10-0zfr-2920000000-a65190c97d6fcd4bcd4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 10V, Positive-QTOF	splash10-01bi-0910000000-0a7cf120afc5b6279953	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 20V, Positive-QTOF	splash10-014r-2900000000-a8bb28cfcf5a164c0b92	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 40V, Positive-QTOF	splash10-02e9-9600000000-9018fe6079529366db91	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 10V, Negative-QTOF	splash10-00kr-0950000000-9bb6af20081256e0ad16	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 20V, Negative-QTOF	splash10-000i-0910000000-160962494b1e8d2a685d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemenal 40V, Negative-QTOF	splash10-006t-0900000000-03a88ca1dec4299ce4a1	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006373

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

71577769

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

Not Available

Showing metabocard for Elemenal (HMDB0302820)

MOL for HMDB0302820 (Elemenal)

3D MOL for HMDB0302820 (Elemenal)

3D SDF for HMDB0302820 (Elemenal)

3D-SDF for HMDB0302820 (Elemenal)

PDB for HMDB0302820 (Elemenal)

3D PDB for HMDB0302820 (Elemenal)

SMILES for HMDB0302820 (Elemenal)

INCHI for HMDB0302820 (Elemenal)

Structure for HMDB0302820 (Elemenal)

3D Structure for HMDB0302820 (Elemenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra