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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:26:10 UTC

Update Date

2021-09-24 05:26:10 UTC

HMDB ID

HMDB0303892

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane

Description

DTXSID00881215 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on DTXSID00881215.

Structure

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

HMDB0303892
     RDKit          3D
1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.5289   -1.6860   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -1.9555   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.9406    0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6452   -0.9712    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -1.5076    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.6823    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.3352   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.1817   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    1.5384   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -0.6048    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    0.4293   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.3894   -0.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0596    1.5536    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.5698    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.8807   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.8016   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.4050   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -2.8859   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.7290    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.3803    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.0297    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -2.4975    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.8091    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.3070   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -2.1576    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.6894   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.3554   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.6469   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.5881    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.6253    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.1189    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    1.4754   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -0.1142   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    0.5240   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    2.5143    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    0.7248    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    3.6796    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    3.1209    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.8590   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 12  3  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv1652309272007352D          

 15 15  0  0  0  0            999 V2000
10006.833510006.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.548710006.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.833510007.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.408410007.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.694410008.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.122410007.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.408410004.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.694410004.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.122410004.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.407010006.9363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.692110006.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.692110005.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.407010005.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.122010005.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.122010006.5235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  1  0  0  0
 15  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303892

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=C1CC[C@](C)(C=C)[C@H](C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m1/s1

> <INCHI_KEY>
BQSLMQNYHVFRDT-CABCVRRESA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86855654921786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.6353894833333324

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
69.03209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303892
     RDKit          3D
1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.5289   -1.6860   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -1.9555   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.9406    0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6452   -0.9712    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -1.5076    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.6823    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.3352   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.1817   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    1.5384   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -0.6048    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    0.4293   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.3894   -0.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0596    1.5536    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.5698    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.8807   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.8016   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.4050   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -2.8859   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.7290    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.3803    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.0297    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -2.4975    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.8091    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.3070   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -2.1576    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.6894   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.3554   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.6469   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.5881    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.6253    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.1189    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    1.4754   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -0.1142   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    0.5240   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    2.5143    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    0.7248    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    3.6796    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    3.1209    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.8590   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 12  3  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8679.4238679.612   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8680.7578678.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8679.4238681.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8676.7628681.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8675.4308681.920   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8678.0958680.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8676.7628674.997   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8675.4308674.226   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8678.0958674.226   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8676.7608679.614   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8675.4258678.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8675.4258677.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8676.7608676.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8678.0948677.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8678.0948678.844   0.000  0.00  0.00           C+0
CONECT    1    2    3   15                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5   10                                                       
CONECT    5    4                                                            
CONECT    6   10                                                            
CONECT    7    8    9   13                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   15    4    6                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    7                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14    1                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0303892
HETATM    1  C1  UNL     1      -2.529  -1.686  -1.803  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.605  -1.956  -0.892  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.358  -0.941   0.214  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.645  -0.971   1.018  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.232  -1.508   1.027  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.969  -1.682   0.126  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.333  -0.335  -0.371  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.535   0.182  -0.204  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.890   1.538  -0.709  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.604  -0.605   0.519  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.291   0.429  -1.080  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.050   0.389  -0.354  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.060   1.554   0.513  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.301   1.570   1.785  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.767   2.881  -0.152  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.137  -0.802  -1.841  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.728  -2.405  -2.618  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.088  -2.886  -0.975  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.379  -1.729   0.587  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.445  -1.380   2.027  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.211  -0.030   0.992  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.499  -2.498   1.469  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.079  -0.809   1.858  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.741  -2.307  -0.759  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.818  -2.158   0.684  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.511   1.689  -1.740  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.529   2.355  -0.082  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.009   1.647  -0.721  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.401  -0.588   1.592  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.693  -1.625   0.094  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.583  -0.119   0.336  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.561   1.475  -1.246  1.00  0.00           H  
HETATM   33  H18 UNL     1       0.133  -0.114  -2.058  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.799   0.524  -1.219  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.288   2.514   2.378  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.534   0.725   2.413  1.00  0.00           H  
HETATM   37  H22 UNL     1      -1.386   3.680   0.308  1.00  0.00           H  
HETATM   38  H23 UNL     1       0.280   3.121   0.113  1.00  0.00           H  
HETATM   39  H24 UNL     1      -0.923   2.859  -1.231  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4    5   12
CONECT    4   19   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8   11
CONECT    8    9   10
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12   32   33
CONECT   12   13   34
CONECT   13   14   14   15
CONECT   14   35   36
CONECT   15   37   38   39
END

HMDB0303892
     RDKit          3D
1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.5289   -1.6860   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -1.9555   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.9406    0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6452   -0.9712    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -1.5076    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.6823    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.3352   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.1817   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    1.5384   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043   -0.6048    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    0.4293   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.3894   -0.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0596    1.5536    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.5698    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.8807   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.8016   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.4050   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -2.8859   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.7290    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.3803    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.0297    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -2.4975    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.8091    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.3070   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -2.1576    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.6894   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.3554   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.6469   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.5881    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.6253    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.1189    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    1.4754   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -0.1142   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    0.5240   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    2.5143    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    0.7248    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    3.6796    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    3.1209    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.8590   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 12  3  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-gamma-Elemene	PhytoBank
(-)-γ-Elemene	PhytoBank
gamma-Elemene	PhytoBank

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.357

Monoisotopic Molecular Weight

204.187800773

IUPAC Name

(1R,2R)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

Traditional Name

(1R,2R)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane

CAS Registry Number

Not Available

SMILES

CC(C)=C1CC[C@](C)(C=C)[C@H](C1)C(C)=C

InChI Identifier

InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m1/s1

InChI Key

BQSLMQNYHVFRDT-CABCVRRESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

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	5.09	ALOGPS
logP	4.64	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.03 m³·mol⁻¹	ChemAxon
Polarizability	25.87 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]+	146.772	32859911
AllCCS	[M+H-H2O]+	142.868	32859911
AllCCS	[M+Na]+	151.451	32859911
AllCCS	[M+NH4]+	150.404	32859911
AllCCS	[M-H]-	154.586	32859911
AllCCS	[M+Na-2H]-	155.288	32859911
AllCCS	[M+HCOO]-	156.16	32859911
DeepCCS	[M+H]+	156.081	30932474
DeepCCS	[M-H]-	153.723	30932474
DeepCCS	[M-2H]-	186.675	30932474
DeepCCS	[M+Na]+	162.174	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 - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 10V, Positive-QTOF	splash10-0a4i-0690000000-23b7c1842ebecf71d2e3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 20V, Positive-QTOF	splash10-0ce9-4910000000-41a5a25b2cf10cbe5608	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 40V, Positive-QTOF	splash10-0gb9-9200000000-dd59185aa95f7dc8243c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 10V, Negative-QTOF	splash10-0udi-0090000000-96b3ec69de3e9ea20ab2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 20V, Negative-QTOF	splash10-0udi-0190000000-04fe85197f563182c53f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 40V, Negative-QTOF	splash10-01p9-0910000000-80d2b8656972eb7feead	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 10V, Positive-QTOF	splash10-022i-0900000000-b8727734b8bc280cd807	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 20V, Positive-QTOF	splash10-053r-9710000000-8f184d721121df33f4dc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 40V, Positive-QTOF	splash10-069u-9300000000-dc6712d7b870be6f2b3a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane 40V, Negative-QTOF	splash10-0zg0-0940000000-75fae33c5b380ac99591	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

FDB029732

KNApSAcK ID

Not Available

Chemspider ID

16737080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309452

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 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane (HMDB0303892)

MOL for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

3D MOL for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

3D SDF for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

3D-SDF for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

PDB for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

3D PDB for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

SMILES for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

INCHI for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

Structure for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

3D Structure for HMDB0303892 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra