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Showing metabocard for p-Menthane (HMDB0031455)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:23 UTC
Update Date2022-03-07 02:52:59 UTC
HMDB IDHMDB0031455
Secondary Accession Numbers
  • HMDB31455
Metabolite Identification
Common Namep-Menthane
Descriptionp-Menthane 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. Thus, p-menthane is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on p-Menthane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031455 (p-Menthane)

  Mrv0541 05061305572D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    0.0000    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
    1.4289    0.8250    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    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031455 (p-Menthane)

HMDB0031455
     RDKit          3D
p-Menthane
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.4735    0.0968    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.4126   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.2759    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.4605    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.6031   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.0653   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.3859   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    0.8337    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -0.0700   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    0.3041   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.2783   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -0.1748    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    1.2089    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -1.4911   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    0.1732    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.3122    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.0062    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.4835    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    1.6881   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.2304   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -1.9385   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.5517    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -1.8867   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    0.2675    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    1.8223   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    1.0034    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.1436   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    0.3782   -2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -0.0853   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    1.3939   -1.2221 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  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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3D SDF for HMDB0031455 (p-Menthane)

  Mrv0541 05061305572D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    0.0000    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
    1.4289    0.8250    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    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031455

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3

> <INCHI_KEY>
CFJYNSNXFXLKNS-UHFFFAOYSA-N

> <FORMULA>
C10H20

> <MOLECULAR_WEIGHT>
140.2658

> <EXACT_MASS>
140.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.921434049120254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)cyclohexane

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
3.9730379439999997

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.8528

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-menthane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031455 (p-Menthane)

HMDB0031455
     RDKit          3D
p-Menthane
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.4735    0.0968    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.4126   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.2759    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.4605    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.6031   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.0653   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.3859   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    0.8337    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -0.0700   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    0.3041   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.2783   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -0.1748    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    1.2089    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -1.4911   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    0.1732    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.3122    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.0062    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.4835    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    1.6881   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.2304   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -1.9385   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.5517    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -1.8867   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    0.2675    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    1.8223   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    1.0034    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.1436   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    0.3782   -2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -0.0853   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    1.3939   -1.2221 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  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0031455 (p-Menthane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4    5                                                  
CONECT   10    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0031455 (p-Menthane)

COMPND    HMDB0031455
HETATM    1  C1  UNL     1      -3.474   0.097   0.212  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.053  -0.413  -0.078  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.173  -0.276   1.094  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.094   0.460   0.926  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.638   0.603  -0.435  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.072   0.065  -0.556  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.158  -1.386  -0.215  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.003   0.834   0.325  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.146  -0.070  -1.519  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.599   0.304  -1.315  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.144  -0.278  -0.593  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.797  -0.175   1.220  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.451   1.209   0.115  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.208  -1.491  -0.379  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.778   0.173   1.937  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.939  -1.312   1.476  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.896  -0.006   1.573  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.033   1.484   1.371  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.729   1.688  -0.741  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.411   0.230  -1.613  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.670  -1.938  -1.057  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.807  -1.552   0.667  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.173  -1.887  -0.111  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.968   0.267   0.357  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.250   1.822  -0.151  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.653   1.003   1.342  1.00  0.00           H  
HETATM   27  H17 UNL     1      -0.007  -1.144  -1.599  1.00  0.00           H  
HETATM   28  H18 UNL     1       0.179   0.378  -2.497  1.00  0.00           H  
HETATM   29  H19 UNL     1      -2.195  -0.085  -2.165  1.00  0.00           H  
HETATM   30  H20 UNL     1      -1.703   1.394  -1.222  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   10   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    9   19
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   29   30
END
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SMILES for HMDB0031455 (p-Menthane)

CC(C)C1CCC(C)CC1
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INCHI for HMDB0031455 (p-Menthane)

InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isopropyl-4-methylcyclohexaneChEBI
1-Methyl-4-(1-methylethyl)-cyclohexaneChEBI
p-MenthanChEBI
Para-menthaneChEBI
1-Methyl-4-(propan-2-yl)cyclohexaneHMDB
Chemical FormulaC10H20
Average Molecular Weight140.2658
Monoisotopic Molecular Weight140.15650064
IUPAC Name1-methyl-4-(propan-2-yl)cyclohexane
Traditional Namep-menthane
CAS Registry Number99-82-1
SMILES
CC(C)C1CCC(C)CC1
InChI Identifier
InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3
InChI KeyCFJYNSNXFXLKNS-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cycloalkane
  • Saturated hydrocarbon
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-87.6 °CNot Available
Boiling Point170.00 to 171.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.00028 mg/mL at 25 °CNot Available
LogP5.56Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006180
KNApSAcK IDC00000147
Chemspider ID7179
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkP-Menthane
METLIN IDNot Available
PubChem Compound7459
PDB IDNot Available
ChEBI ID25826
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.