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Showing metabocard for 1-Menthyl methyl ether (HMDB0032371)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:26 UTC
Update Date2022-03-07 02:53:20 UTC
HMDB IDHMDB0032371
Secondary Accession Numbers
  • HMDB32371
Metabolite Identification
Common Name1-Menthyl methyl ether
Description1-Menthyl methyl ether 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. Based on a literature review a small amount of articles have been published on 1-Menthyl methyl ether.
Structure
Data?1563862254
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032371 (1-Menthyl methyl ether)


  Mrv0541 05061306292D          

 12 12  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
   -0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  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  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032371 (1-Menthyl methyl ether)

HMDB0032371
     RDKit          3D
1-Menthyl methyl ether
 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.5510    2.9329    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    1.6895    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    0.9143   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.7843   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -0.4177    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.5612    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -1.6735    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.4351    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -0.3817   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.3037   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    0.5446   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -1.6556   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    3.4827   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    3.5889    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    2.9226   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    1.5182   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    1.6741    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    0.7101   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.2513    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.9408   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.4638    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.2421    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.9649   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.4825    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.3770    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -1.1015    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.7918   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.1316    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.2817   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.0577   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.0354   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441   -1.5768   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -2.3778   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -2.0817    0.9800 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
Download

3D SDF for HMDB0032371 (1-Menthyl methyl ether)


  Mrv0541 05061306292D          

 12 12  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
   -0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  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  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032371

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(C)CCC1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h8-11H,5-7H2,1-4H3

> <INCHI_KEY>
JDGJLPHFRJNJMN-UHFFFAOYSA-N

> <FORMULA>
C11H22O

> <MOLECULAR_WEIGHT>
170.2918

> <EXACT_MASS>
170.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.715582114404725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.3073996506666674

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124674133154516

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
52.19650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-2-methoxy-4-methylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032371 (1-Menthyl methyl ether)

HMDB0032371
     RDKit          3D
1-Menthyl methyl ether
 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.5510    2.9329    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    1.6895    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    0.9143   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.7843   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -0.4177    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.5612    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -1.6735    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.4351    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -0.3817   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.3037   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    0.5446   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -1.6556   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    3.4827   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    3.5889    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    2.9226   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    1.5182   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    1.6741    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    0.7101   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.2513    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.9408   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.4638    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.2421    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.9649   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.4825    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.3770    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -1.1015    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.7918   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.1316    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.2817   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.0577   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.0354   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441   -1.5768   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -2.3778   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -2.0817    0.9800 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
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PDB for HMDB0032371 (1-Menthyl methyl ether)

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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       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
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   12                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    5    7                                                  
CONECT   10    6    8   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032371 (1-Menthyl methyl ether)

COMPND    HMDB0032371
HETATM    1  C1  UNL     1      -0.551   2.933   0.528  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.090   1.690   0.931  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.189   0.914  -0.186  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.691   0.784  -0.242  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.210  -0.418   0.500  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.679  -0.561   0.179  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.472  -1.674   0.186  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.035  -1.435   0.673  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.531  -0.382  -0.246  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.008  -0.304  -0.037  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.739   0.545  -1.049  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.675  -1.656  -0.032  1.00  0.00           C  
HETATM   13  H1  UNL     1       0.184   3.483  -0.092  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.769   3.589   1.423  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.497   2.923  -0.038  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.069   1.518  -1.074  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.185   1.674   0.201  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.067   0.710  -1.283  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.125  -0.251   1.610  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.774  -0.941  -0.849  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.144   0.464   0.177  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.203  -1.242   0.849  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.496  -1.965  -0.863  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.877  -2.483   0.814  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.488  -2.377   0.546  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.130  -1.102   1.718  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.387  -0.792  -1.291  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.164   0.132   0.995  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.375   1.282  -0.519  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.447  -0.058  -1.677  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.056   1.035  -1.766  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.744  -1.577  -0.341  1.00  0.00           H  
HETATM   33  H21 UNL     1      -2.208  -2.378  -0.725  1.00  0.00           H  
HETATM   34  H22 UNL     1      -2.663  -2.082   0.980  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    9   16
CONECT    4    5   17   18
CONECT    5    6    7   19
CONECT    6   20   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27
CONECT   10   11   12   28
CONECT   11   29   30   31
CONECT   12   32   33   34
END
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SMILES for HMDB0032371 (1-Menthyl methyl ether)

COC1CC(C)CCC1C(C)C
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INCHI for HMDB0032371 (1-Menthyl methyl ether)

InChI=1S/C11H22O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h8-11H,5-7H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H22O
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
IUPAC Name2-methoxy-4-methyl-1-(propan-2-yl)cyclohexane
Traditional Name1-isopropyl-2-methoxy-4-methylcyclohexane
CAS Registry Number1565-76-0
SMILES
COC1CC(C)CCC1C(C)C
InChI Identifier
InChI=1S/C11H22O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h8-11H,5-7H2,1-4H3
InChI KeyJDGJLPHFRJNJMN-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
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point81.00 °C. @ 10.50 mm HgThe Good Scents Company Information System
Water Solubility20.08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.928 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0058 g/LALOGPS
logP3.62ALOGPS
logP3.31ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.2 m³·mol⁻¹ChemAxon
Polarizability21.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.45931661259
DarkChem[M-H]-137.21231661259
DeepCCS[M+H]+146.88330932474
DeepCCS[M-H]-144.06230932474
DeepCCS[M-2H]-180.55830932474
DeepCCS[M+Na]+156.09630932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.232859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-145.532859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-148.832859911

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, 2022.5.37 minutes32390414
Predicted by Siyang on May 30, 202219.5569 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.34 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2505.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid721.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid261.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid436.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid874.5 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 Acid830.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)138.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1569.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid578.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1643.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid533.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid466.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate602.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA657.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Menthyl methyl etherCOC1CC(C)CCC1C(C)C1360.2Standard polar33892256
1-Menthyl methyl etherCOC1CC(C)CCC1C(C)C1137.8Standard non polar33892256
1-Menthyl methyl etherCOC1CC(C)CCC1C(C)C1157.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Menthyl methyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-8900000000-504007cffd17260020792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Menthyl methyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Menthyl methyl ether 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 - 1-Menthyl methyl ether 10V, Positive-QTOFsplash10-00di-0900000000-3c74381ae48818d293412016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 20V, Positive-QTOFsplash10-00di-4900000000-7ab1735bc8b393bba8f32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 40V, Positive-QTOFsplash10-066r-9100000000-ebc748b96e249374c0e12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 10V, Negative-QTOFsplash10-014i-0900000000-e7198a3fc0bb62bed75a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 20V, Negative-QTOFsplash10-014i-0900000000-3d4a23489a25715211452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 40V, Negative-QTOFsplash10-11bi-6900000000-fbafbe9f01072af312652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 10V, Positive-QTOFsplash10-006t-8900000000-a0c2e00c8a07674f4f812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 20V, Positive-QTOFsplash10-0002-9200000000-96e784ead454b1bcc2932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 40V, Positive-QTOFsplash10-052f-9000000000-caf4999fdbe4b09dae982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 10V, Negative-QTOFsplash10-014i-0900000000-7a5d95d357c6f78b7dc12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 20V, Negative-QTOFsplash10-014i-0900000000-2b853fc02605b1f6c1012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Menthyl methyl ether 40V, Negative-QTOFsplash10-014r-0900000000-e8e2e69ceda9f7b2228d2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009785
KNApSAcK IDNot Available
Chemspider ID92718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102648
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1501841
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.