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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:19 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061824

Secondary Accession Numbers

HMDB61824

Metabolite Identification

Common Name

1-Methyl-4-(1-methyl-2-propenyl)-benzene

Description

1-Methyl-4-(1-methyl-2-propenyl)-benzene belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 1-Methyl-4-(1-methyl-2-propenyl)-benzene is possibly neutral.

Structure

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

HMDB0061824
     RDKit          3D
1-Methyl-4-(1-methyl-2-propenyl)-benzene
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5325    1.1970   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.2556   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.5220   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.1213   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.4659   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -0.0529   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.5874   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.9411    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.3355   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.2312    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -1.8698    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -1.2849    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -2.0086    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    0.5735   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.9864   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    1.5807    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.5744    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.4936   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.4001   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.5252   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0827    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    1.6909    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.4381    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.3230   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    0.0996   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.3949   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.6517    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -2.8047    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -2.9372    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.4603    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.4637    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0061824
     RDKit          3D
1-Methyl-4-(1-methyl-2-propenyl)-benzene
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5325    1.1970   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.2556   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.5220   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.1213   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.4659   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -0.0529   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.5874   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.9411    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.3355   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.2312    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -1.8698    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -1.2849    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -2.0086    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    0.5735   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.9864   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    1.5807    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.5744    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.4936   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.4001   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.5252   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0827    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    1.6909    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.4381    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.3230   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    0.0996   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.3949   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.6517    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -2.8047    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -2.9372    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.4603    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.4637    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    1    6                                                       
CONECT    6    5   13                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   12   13                                                       
CONECT   10    2    3   12                                                  
CONECT   11    4    7   13                                                  
CONECT   12    8    9   10                                                  
CONECT   13    6    9   11                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0061824
HETATM    1  C1  UNL     1       4.533   1.197  -0.783  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.463   0.256  -0.228  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.222   0.522  -0.393  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.997  -0.121  -0.016  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.233   0.466  -0.378  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.450  -0.053  -0.076  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.711   0.587  -0.469  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.563   0.941   0.743  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.543  -0.335  -1.334  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.486  -1.231   0.632  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.333  -1.870   1.024  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.900  -1.285   0.682  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.104  -2.009   1.128  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.214   0.574  -1.366  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.037   1.986  -1.386  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.074   1.581   0.092  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.881  -0.574   0.266  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.085   1.494  -0.970  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.178   1.400  -0.939  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.571   1.525  -1.032  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.125   0.083   1.126  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.307   1.691   0.400  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.940   1.438   1.510  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.652  -1.323  -0.853  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.556   0.100  -1.401  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.156  -0.395  -2.376  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.448  -1.652   0.877  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.385  -2.805   1.585  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.758  -2.937   1.705  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.700  -2.460   0.319  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.671  -1.464   1.910  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   17
CONECT    3    4   18
CONECT    4    5    5   12
CONECT    5    6   19
CONECT    6    7   10   10
CONECT    7    8    9   20
CONECT    8   21   22   23
CONECT    9   24   25   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   29   30   31
END

HMDB0061824
     RDKit          3D
1-Methyl-4-(1-methyl-2-propenyl)-benzene
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5325    1.1970   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.2556   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.5220   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.1213   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.4659   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -0.0529   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.5874   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.9411    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.3355   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.2312    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -1.8698    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -1.2849    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -2.0086    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    0.5735   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.9864   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    1.5807    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.5744    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.4936   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.4001   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.5252   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0827    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    1.6909    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.4381    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.3230   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    0.0996   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.3949   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.6517    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -2.8047    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -2.9372    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.4603    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.4637    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈

Average Molecular Weight

174.282

Monoisotopic Molecular Weight

174.140850576

IUPAC Name

1-methyl-2-(prop-1-en-1-yl)-4-(propan-2-yl)benzene

Traditional Name

4-isopropyl-1-methyl-2-(prop-1-en-1-yl)benzene

CAS Registry Number

Not Available

SMILES

CC=CC1=C(C)C=CC(=C1)C(C)C

InChI Identifier

InChI=1S/C13H18/c1-5-6-13-9-12(10(2)3)8-7-11(13)4/h5-10H,1-4H3

InChI Key

IRICXAFZMINCTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Cumene
Styrene
Toluene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061824)

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	0.0015 g/L	ALOGPS
logP	5.43	ALOGPS
logP	4.86	ChemAxon
logS	-5.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.65 m³·mol⁻¹	ChemAxon
Polarizability	22.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.7	31661259
DarkChem	[M-H]-	141.355	31661259
DeepCCS	[M+H]+	147.125	30932474
DeepCCS	[M-H]-	144.763	30932474
DeepCCS	[M-2H]-	179.414	30932474
DeepCCS	[M+Na]+	154.052	30932474
AllCCS	[M+H]+	135.5	32859911
AllCCS	[M+H-H2O]+	131.1	32859911
AllCCS	[M+NH4]+	139.6	32859911
AllCCS	[M+Na]+	140.8	32859911
AllCCS	[M-H]-	142.3	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	144.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methyl-4-(1-methyl-2-propenyl)-benzene	CC=CC1=C(C)C=CC(=C1)C(C)C	1638.1	Standard polar	33892256
1-Methyl-4-(1-methyl-2-propenyl)-benzene	CC=CC1=C(C)C=CC(=C1)C(C)C	1326.4	Standard non polar	33892256
1-Methyl-4-(1-methyl-2-propenyl)-benzene	CC=CC1=C(C)C=CC(=C1)C(C)C	1313.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-1900000000-ba5b86231a7e54b1ffba	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 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 - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 10V, Positive-QTOF	splash10-004i-0900000000-be183c7cf3d15e8d186e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 20V, Positive-QTOF	splash10-0059-1900000000-7d675f8c5a21fd339e7d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 40V, Positive-QTOF	splash10-05no-8900000000-028d38f3739f9f64ce4d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 10V, Negative-QTOF	splash10-00di-0900000000-ef3f811a637ddc31ec91	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 20V, Negative-QTOF	splash10-00di-0900000000-69a7e580ab88dcd1d9e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 40V, Negative-QTOF	splash10-0awc-0900000000-30ec9dbbbcb754d76024	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 10V, Positive-QTOF	splash10-0059-0900000000-1634b8bed6f724fce776	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 20V, Positive-QTOF	splash10-0a5c-1900000000-b05880052b16a1cc9280	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 40V, Positive-QTOF	splash10-004i-9500000000-119ed683a88225a06c61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 10V, Negative-QTOF	splash10-00di-0900000000-ac8c09535ca462176277	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 20V, Negative-QTOF	splash10-00di-0900000000-ebac40d57b2df84e18ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methyl-2-propenyl)-benzene 40V, Negative-QTOF	splash10-0a4i-0900000000-8895e820e8518025440d	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

84398

PDB ID

Not Available

ChEBI ID

88593

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

Toth M, Schmera D, Imrei Z: Optimization of a chemical attractant for Epicometis (Tropinota) hirta Poda. Z Naturforsch C. 2004 Mar-Apr;59(3-4):288-92. [PubMed:15241942 ]
Lee MR, Jeng J, Hsiang WS, Hwang BH: Determination of pyrolysis products of smoked methamphetamine mixed with tobacco by tandem mass spectrometry. J Anal Toxicol. 1999 Jan-Feb;23(1):41-5. [PubMed:10022208 ]
Siddiqui BS, Rasheed M, Ilyas F, Gulzar T, Tariq RM, Naqvi SN: Analysis of insecticidal Azadirachta indica A. Juss. fractions. Z Naturforsch C. 2004 Jan-Feb;59(1-2):104-12. [PubMed:15018062 ]
Prakash Chaturvedula VS, Hecht SM, Gao Z, Jones SH, Feng X, Kingston DG: New neolignans that inhibit DNA polymerase beta lyase. J Nat Prod. 2004 Jun;67(6):964-7. [PubMed:15217274 ]
Khrimian A, Jang EB, Nagata J, Carvalho L: Consumption and metabolism of 1,2-dimethoxy-4-(3-fluoro-2-propenyl)benzene, a fluorine analog of methyl eugenol, in the oriental fruit fly Bactrocera dorsalis (Hendel). J Chem Ecol. 2006 Jul;32(7):1513-26. Epub 2006 Jun 23. [PubMed:16794866 ]
Jang EB, Khrimian A, Siderhurst MS: Di- and tri-fluorinated analogs of methyl eugenol: attraction to and metabolism in the Oriental fruit fly, Bactrocera dorsalis (Hendel). J Chem Ecol. 2011 Jun;37(6):553-64. doi: 10.1007/s10886-011-9963-y. Epub 2011 May 26. [PubMed:21614534 ]
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.

Showing metabocard for 1-Methyl-4-(1-methyl-2-propenyl)-benzene (HMDB0061824)

MOL for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

3D MOL for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

3D SDF for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

3D-SDF for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

PDB for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

3D PDB for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

SMILES for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

INCHI for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

Structure for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

3D Structure for HMDB0061824 (1-Methyl-4-(1-methyl-2-propenyl)-benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra