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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
Data?1563862128
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
Download

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
PropertyValueSource
Water Solubility0.0013 g/LALOGPS
logP4.95ALOGPS
logP3.97ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.85 m³·mol⁻¹ChemAxon
Polarizability18.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.79931661259
DarkChem[M-H]-130.53431661259
DeepCCS[M+H]+138.8830932474
DeepCCS[M-H]-135.33530932474
DeepCCS[M-2H]-172.33930932474
DeepCCS[M+Na]+147.81630932474
AllCCS[M+H]+130.432859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+134.632859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-138.632859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-142.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.7 minutes32390414
Predicted by Siyang on May 30, 202220.5615 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.2 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid39.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2398.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid779.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid287.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid513.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid478.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid904.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid912.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)396.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1648.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid623.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1683.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid600.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid518.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate776.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA631.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-MenthaneCC(C)C1CCC(C)CC11101.7Standard polar33892256
p-MenthaneCC(C)C1CCC(C)CC1986.8Standard non polar33892256
p-MenthaneCC(C)C1CCC(C)CC11004.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - p-Menthane EI-B (Non-derivatized)splash10-0002-9000000000-90cb481b6eab2bc4c5dd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Menthane EI-B (Non-derivatized)splash10-0002-9000000000-90cb481b6eab2bc4c5dd2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Menthane GC-MS (Non-derivatized) - 70eV, Positivesplash10-055g-9200000000-8bc4253b63e2149e576e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Menthane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Menthane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 10V, Positive-QTOFsplash10-0006-2900000000-b83aaba0d84a574e108f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 20V, Positive-QTOFsplash10-0006-9600000000-a33f2d6d598563ed116e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 40V, Positive-QTOFsplash10-0a4i-9100000000-f2d5b01e7fa75d31e4d02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 10V, Negative-QTOFsplash10-000i-0900000000-d4ef88096c30a28f8b652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 20V, Negative-QTOFsplash10-000i-0900000000-d22c639cd51bc8dc90492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 40V, Negative-QTOFsplash10-05aa-7900000000-b95a406945839dcfb0012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 10V, Negative-QTOFsplash10-000i-0900000000-61228056f9f6f21ecfb62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 20V, Negative-QTOFsplash10-000i-0900000000-61228056f9f6f21ecfb62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 40V, Negative-QTOFsplash10-00dr-0900000000-cb6e50018b4e7c8982132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 10V, Positive-QTOFsplash10-052p-9300000000-ac097bf95f4545150c292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 20V, Positive-QTOFsplash10-0a4u-9000000000-d23c8eaf741a710c87e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menthane 40V, Positive-QTOFsplash10-0a5c-9000000000-3be516840e371007061a2021-09-24Wishart LabView Spectrum
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.