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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:28:03 UTC

Update Date

2023-02-21 17:25:44 UTC

HMDB ID

HMDB0037225

Secondary Accession Numbers

HMDB37225

Metabolite Identification

Common Name

Methyl citronellate

Description

Methyl citronellate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a significant number of articles have been published on Methyl citronellate.

Structure

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

HMDB0037225
     RDKit          3D
Methyl citronellate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.9288    1.9403   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    0.9053   -1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -0.1799   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.2850    0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -1.2806   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -1.4109    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -2.5056    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.0843    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.6699    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.0188   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.4881    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.7793    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.2427   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.8648   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.6422   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.2261   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -1.1246   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -2.2572   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.7278    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -3.4399    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -2.2960    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.7863   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -0.1910    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.5368    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.6361    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    0.9991   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.9147   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    2.0097    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    2.5879    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.7379    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    0.4198   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.1125    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.6235   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0037225
     RDKit          3D
Methyl citronellate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.9288    1.9403   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    0.9053   -1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -0.1799   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.2850    0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -1.2806   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -1.4109    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -2.5056    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.0843    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.6699    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.0188   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.4881    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.7793    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.2427   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.8648   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.6422   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.2261   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -1.1246   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -2.2572   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.7278    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -3.4399    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -2.2960    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.7863   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -0.1910    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.5368    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.6361    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    0.9991   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.9147   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    2.0097    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    2.5879    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.7379    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    0.4198   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.1125    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.6235   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

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      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   13                                                            
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8   10   11                                                       
CONECT    9    1    2    6                                                  
CONECT   10    3    7    8                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0037225
HETATM    1  C1  UNL     1      -3.929   1.940  -1.032  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.993   0.905  -1.210  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.837  -0.180  -0.398  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.600  -0.285   0.631  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.856  -1.281  -0.572  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.021  -1.411   0.716  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.024  -2.506   0.583  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.523  -0.084   1.153  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.336   0.670   0.206  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.582   0.019  -0.218  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.802   0.488   0.003  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.955   1.779   0.743  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.022  -0.243  -0.469  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.469   2.865  -0.628  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.833   1.642  -0.460  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.317   2.226  -2.041  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.161  -1.125  -1.421  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.354  -2.257  -0.787  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.744  -1.728   1.536  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.435  -3.440   1.074  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.934  -2.296   1.079  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.071  -2.786  -0.496  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.048  -0.191   2.172  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.441   0.537   1.370  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.655   1.636   0.712  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.294   0.999  -0.657  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.522  -0.915  -0.765  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.041   2.010   0.860  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.533   2.588   0.111  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.466   1.738   1.730  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.897   0.420  -0.454  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.244  -1.112   0.194  1.00  0.00           H  
HETATM   33  H20 UNL     1       3.817  -0.623  -1.479  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   17   18
CONECT    6    7    8   19
CONECT    7   20   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   11   27
CONECT   11   12   13
CONECT   12   28   29   30
CONECT   13   31   32   33
END

HMDB0037225
     RDKit          3D
Methyl citronellate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.9288    1.9403   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    0.9053   -1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -0.1799   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.2850    0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -1.2806   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -1.4109    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -2.5056    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.0843    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.6699    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.0188   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.4881    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.7793    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.2427   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.8648   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.6422   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.2261   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -1.1246   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -2.2572   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -1.7278    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -3.4399    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -2.2960    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.7863   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -0.1910    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.5368    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.6361    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    0.9991   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.9147   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    2.0097    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    2.5879    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.7379    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    0.4198   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.1125    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.6235   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl citronellic acid	Generator
6-Octenoic acid, 3,7-dimethyl-, methyl ester	HMDB
Citronellic acid, methyl ester	HMDB
Methyl 3,7-dimethyl-6-octenoate	HMDB
Methyl 3,7-dimethyloct-6-enoate	HMDB
Methyl 3,7-dimethyl-6E-octenoic acid	Generator

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

methyl 3,7-dimethyloct-6-enoate

Traditional Name

methyl 3,7-dimethyloct-6-enoate

CAS Registry Number

2270-60-2

SMILES

COC(=O)CC(C)CCC=C(C)C

InChI Identifier

InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3

InChI Key

ZFLPOPCZMXGUOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010524 )

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037225)

Source

Endogenous

Endogenous (HMDB: HMDB0037225)

Plant

Plant (HMDB: HMDB0037225)

Animal

Animal (HMDB: HMDB0037225)

Exogenous

Food

Food (HMDB: HMDB0037225)

Herb and spice

Herb

Lemon balm (FooDB: FOOD00108)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0037225)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037225)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037225)

Lipid metabolism pathway (HMDB: HMDB0037225)

Cellular process

Cell signaling (HMDB: HMDB0037225)

Biochemical process

Lipid transport (HMDB: HMDB0037225)

Role

Biological role

Energy source (HMDB: HMDB0037225)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037225)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037225)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	216.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	3.687 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.01	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	54.99 m³·mol⁻¹	ChemAxon
Polarizability	22.22 Å³	ChemAxon
Number of Rings	0	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]+	146.783	31661259
DarkChem	[M-H]-	143.112	31661259
DeepCCS	[M+H]+	149.477	30932474
DeepCCS	[M-H]-	146.689	30932474
DeepCCS	[M-2H]-	182.779	30932474
DeepCCS	[M+Na]+	158.317	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.8	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.1	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl citronellate	COC(=O)CC(C)CCC=C(C)C	1558.9	Standard polar	33892256
Methyl citronellate	COC(=O)CC(C)CCC=C(C)C	1237.2	Standard non polar	33892256
Methyl citronellate	COC(=O)CC(C)CCC=C(C)C	1284.7	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 - Methyl citronellate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9600000000-8d985a360f0ac611d232	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl citronellate 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 - Methyl citronellate 10V, Positive-QTOF	splash10-0f79-0900000000-d49ac5873a17146cb765	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 20V, Positive-QTOF	splash10-0o99-5900000000-08e9a55f960d9eae6769	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 40V, Positive-QTOF	splash10-066r-9100000000-b8e3042e9b172922ed68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 10V, Negative-QTOF	splash10-001i-0900000000-865ff556855a42c9e135	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 20V, Negative-QTOF	splash10-0f89-1900000000-a174312f65f2b8bbe63b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 40V, Negative-QTOF	splash10-0076-8900000000-8a460e18004f4e855202	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 10V, Negative-QTOF	splash10-001i-0900000000-a7610fc00f4e6bebf664	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 20V, Negative-QTOF	splash10-0kh9-0900000000-a3ac6b292b3e0a120f15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 40V, Negative-QTOF	splash10-0006-9300000000-2192987e9a881c4ca8a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 10V, Positive-QTOF	splash10-0arr-9400000000-318ac1af81dad5805f22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 20V, Positive-QTOF	splash10-05o0-9100000000-955dae5b076189a2967f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl citronellate 40V, Positive-QTOF	splash10-00kf-9000000000-0d7e9fbca9ebd57f3e20	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016232

KNApSAcK ID

C00035691

Chemspider ID

55229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61290

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1035931

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl citronellate (HMDB0037225)

MOL for HMDB0037225 (Methyl citronellate)

3D MOL for HMDB0037225 (Methyl citronellate)

3D SDF for HMDB0037225 (Methyl citronellate)

3D-SDF for HMDB0037225 (Methyl citronellate)

PDB for HMDB0037225 (Methyl citronellate)

3D PDB for HMDB0037225 (Methyl citronellate)

SMILES for HMDB0037225 (Methyl citronellate)

INCHI for HMDB0037225 (Methyl citronellate)

Structure for HMDB0037225 (Methyl citronellate)

3D Structure for HMDB0037225 (Methyl citronellate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra