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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:54:50 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061802

Secondary Accession Numbers

HMDB61802

Metabolite Identification

Common Name

5-Methyl-2-(1-methylethyl)-cyclohexanone

Description

5-Methyl-2-(1-methylethyl)-cyclohexanone belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Structure

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

HMDB0061802
     RDKit          3D
5-Methyl-2-(1-methylethyl)-cyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4154    0.7541    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.1329   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -0.4244    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.2067    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.3341   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8714    0.1544    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.0596    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    1.0074   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    0.7415   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.8124   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.5235   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.0876    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    0.2142    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    1.6128   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.0879   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.1058    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.5096    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -1.6639    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.0342   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -0.9460   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    0.7326    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   -1.8971    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.3788    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.8355    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    0.8786    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.6787   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.0712   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    1.4642   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.1358   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0061802
     RDKit          3D
5-Methyl-2-(1-methylethyl)-cyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4154    0.7541    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.1329   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -0.4244    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.2067    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.3341   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8714    0.1544    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.0596    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    1.0074   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    0.7415   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.8124   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.5235   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.0876    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    0.2142    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    1.6128   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.0879   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.1058    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.5096    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -1.6639    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.0342   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -0.9460   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    0.7326    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   -1.8971    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.3788    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.8355    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    0.8786    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.6787   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.0712   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    1.4642   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.1358   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4    6   12                                             
CONECT    9    5    7   10   13                                             
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0061802
HETATM    1  C1  UNL     1      -3.415   0.754   0.175  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.249  -0.133  -0.204  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.383  -0.424   0.989  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.167  -1.207   0.503  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.738  -0.334  -0.324  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.871   0.154   0.540  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.621  -1.060   1.047  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.851   1.007  -0.221  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.035   0.742  -0.945  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.471   1.812  -1.172  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.451   0.524  -1.301  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.295   1.088   1.228  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.383   0.214   0.121  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.494   1.613  -0.529  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.670  -1.088  -0.580  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.914  -1.106   1.692  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.081   0.510   1.507  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.369  -1.664   1.346  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.552  -2.034  -0.129  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.182  -0.946  -1.156  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.532   0.733   1.409  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.477  -1.897   0.307  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.259  -1.379   2.056  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.706  -0.835   1.088  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.840   0.879   0.265  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.968   0.679  -1.275  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.583   2.071  -0.183  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.933   1.464  -1.610  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.447  -0.136  -2.217  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   11   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    9   20
CONECT    6    7    8   21
CONECT    7   22   23   24
CONECT    8   25   26   27
CONECT    9   10   10   11
CONECT   11   28   29
END

HMDB0061802
     RDKit          3D
5-Methyl-2-(1-methylethyl)-cyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.4154    0.7541    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.1329   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -0.4244    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.2067    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.3341   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8714    0.1544    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.0596    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    1.0074   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    0.7415   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.8124   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.5235   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.0876    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    0.2142    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    1.6128   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.0879   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.1058    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.5096    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -1.6639    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.0342   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -0.9460   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    0.7326    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766   -1.8971    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.3788    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.8355    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    0.8786    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.6787   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.0712   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    1.4642   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.1358   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  6
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

(2R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one

Traditional Name

(2R)-2-isopropyl-5-methylcyclohexan-1-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8?,9-/m1/s1

InChI Key

NFLGAXVYCFJBMK-YGPZHTELSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

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
Water Solubility	0.26 g/L	ALOGPS
logP	2.65	ALOGPS
logP	3.05	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-7.4	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	1	ChemAxon
Refractivity	46.52 m³·mol⁻¹	ChemAxon
Polarizability	18.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	137.552	31661259
DarkChem	[M-H]-	134.67	31661259
DeepCCS	[M+H]+	148.211	30932474
DeepCCS	[M-H]-	145.853	30932474
DeepCCS	[M-2H]-	179.192	30932474
DeepCCS	[M+Na]+	154.304	30932474
AllCCS	[M+H]+	133.9	32859911
AllCCS	[M+H-H2O]+	129.6	32859911
AllCCS	[M+NH4]+	137.9	32859911
AllCCS	[M+Na]+	139.1	32859911
AllCCS	[M-H]-	140.0	32859911
AllCCS	[M+Na-2H]-	141.6	32859911
AllCCS	[M+HCOO]-	143.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methyl-2-(1-methylethyl)-cyclohexanone	[H]C1(C)CC[C@]([H])(C(C)C)C(=O)C1	1485.7	Standard polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone	[H]C1(C)CC[C@]([H])(C(C)C)C(=O)C1	1142.9	Standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone	[H]C1(C)CC[C@]([H])(C(C)C)C(=O)C1	1146.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TMS,isomer #1	CC1CCC(C(C)C)=C(O[Si](C)(C)C)C1	1325.1	Semi standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TMS,isomer #1	CC1CCC(C(C)C)=C(O[Si](C)(C)C)C1	1317.8	Standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TMS,isomer #1	CC1CCC(C(C)C)=C(O[Si](C)(C)C)C1	1428.3	Standard polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TMS,isomer #2	CC1C=C(O[Si](C)(C)C)[C@@H](C(C)C)CC1	1304.9	Semi standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TMS,isomer #2	CC1C=C(O[Si](C)(C)C)[C@@H](C(C)C)CC1	1349.7	Standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TMS,isomer #2	CC1C=C(O[Si](C)(C)C)[C@@H](C(C)C)CC1	1458.7	Standard polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TBDMS,isomer #1	CC1CCC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1	1554.5	Semi standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TBDMS,isomer #1	CC1CCC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1	1504.7	Standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TBDMS,isomer #1	CC1CCC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1	1591.5	Standard polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TBDMS,isomer #2	CC1C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(C)C)CC1	1511.6	Semi standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TBDMS,isomer #2	CC1C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(C)C)CC1	1523.0	Standard non polar	33892256
5-Methyl-2-(1-methylethyl)-cyclohexanone,1TBDMS,isomer #2	CC1C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(C)C)CC1	1618.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bta-9300000000-5acf5714babb6df0c968	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 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 - 5-Methyl-2-(1-methylethyl)-cyclohexanone 10V, Positive-QTOF	splash10-0a4i-0900000000-b4d7d3d56015abc9c012	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 20V, Positive-QTOF	splash10-0bt9-9800000000-b77f75869c8956588929	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 40V, Positive-QTOF	splash10-0a4i-9000000000-335dbfff80d5793d746a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 10V, Negative-QTOF	splash10-0udi-0900000000-0d23ab4485afa16756a4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 20V, Negative-QTOF	splash10-0udi-0900000000-db96b012b9198dc94d70	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 40V, Negative-QTOF	splash10-06r7-9700000000-d59ab64fac28ac0660f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 10V, Positive-QTOF	splash10-000i-5900000000-da38361165de647b1bd3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 20V, Positive-QTOF	splash10-05v4-9200000000-8808827e6abe04f4dca9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 40V, Positive-QTOF	splash10-0006-9000000000-ebfdcaa70a3cea333b90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 10V, Negative-QTOF	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 20V, Negative-QTOF	splash10-0udi-0900000000-cdf32fce6c3201b3a6c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-(1-methylethyl)-cyclohexanone 40V, Negative-QTOF	splash10-0zfu-4900000000-a4cca15b8b519fca81a9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

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

45095944

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

Moorthy B, Madyastha P, Madyastha KM: Metabolism of a monoterpene ketone, R-(+)-pulegone--a hepatotoxin in rat. Xenobiotica. 1989 Feb;19(2):217-24. [PubMed:2728495 ]
Madyastha KM, Raj CP: Studies on the metabolism of a monoterpene ketone, R-(+)-pulegone--a hepatotoxin in rat: isolation and characterization of new metabolites. Xenobiotica. 1993 May;23(5):509-18. [PubMed:8342298 ]
Engel W: In vivo studies on the metabolism of the monoterpene pulegone in humans using the metabolism of ingestion-correlated amounts (MICA) approach: explanation for the toxicity differences between (S)-(-)- and (R)-(+)-pulegone. J Agric Food Chem. 2003 Oct 22;51(22):6589-97. [PubMed:14558782 ]
Thulasiram HV, Madyastha KM: Transformation of a monoterpene ketone, piperitenone, and related terpenoids using Mucor piriformis. Can J Microbiol. 2005 Jun;51(6):447-54. [PubMed:16121222 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
John Behan, David Bradshaw, Jonathan Richards, Michael Munroe, Tony Minhas, Paula Cawkill, 'Flavour compositions.' U.S. Patent US20060165863, issued July 27, 2006. [Link]
John Martin Behan, David Jonathan Bradshaw, Jonathan Richards, Michael John Munroe, Tony Minhas, Paula Maria Cawkill, 'Flavour Compositions.' U.S. Patent US20120164085, issued June 28, 2012. [Link]

Showing metabocard for 5-Methyl-2-(1-methylethyl)-cyclohexanone (HMDB0061802)

MOL for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

3D MOL for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

3D SDF for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

3D-SDF for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

PDB for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

3D PDB for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

SMILES for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

INCHI for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

Structure for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

3D Structure for HMDB0061802 (5-Methyl-2-(1-methylethyl)-cyclohexanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra