Hmdb loader

Showing metabocard for Methyl citronellate (HMDB0037225)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:28:03 UTC
Update Date2023-02-21 17:25:44 UTC
HMDB IDHMDB0037225
Secondary Accession Numbers
  • HMDB37225
Metabolite Identification
Common NameMethyl citronellate
DescriptionMethyl 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
Data?1677000344
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037225 (Methyl citronellate)


  Mrv0541 05061309392D          

 13 12  0  0  0  0            999 V2000
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037225 (Methyl citronellate)

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
Download

3D SDF for HMDB0037225 (Methyl citronellate)


  Mrv0541 05061309392D          

 13 12  0  0  0  0            999 V2000
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037225

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.219295060385182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3,7-dimethyloct-6-enoate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.014386225

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.026938701088114

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.99190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,7-dimethyloct-6-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037225 (Methyl citronellate)

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
Download

PDB for HMDB0037225 (Methyl citronellate)

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
Download

3D PDB for HMDB0037225 (Methyl citronellate)

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
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SMILES for HMDB0037225 (Methyl citronellate)

COC(=O)CC(C)CCC=C(C)C
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INCHI for HMDB0037225 (Methyl citronellate)

InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl citronellic acidGenerator
6-Octenoic acid, 3,7-dimethyl-, methyl esterHMDB
Citronellic acid, methyl esterHMDB
Methyl 3,7-dimethyl-6-octenoateHMDB
Methyl 3,7-dimethyloct-6-enoateHMDB
Methyl 3,7-dimethyl-6E-octenoic acidGenerator
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Namemethyl 3,7-dimethyloct-6-enoate
Traditional Namemethyl 3,7-dimethyloct-6-enoate
CAS Registry Number2270-60-2
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 KeyZFLPOPCZMXGUOJ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic 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 FrameworkAliphatic acyclic compounds
External Descriptors
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 Point216.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.687 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP4.06ALOGPS
logP3.01ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.99 m³·mol⁻¹ChemAxon
Polarizability22.22 ųChemAxon
Number of Rings0ChemAxon
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]+146.78331661259
DarkChem[M-H]-143.11231661259
DeepCCS[M+H]+149.47730932474
DeepCCS[M-H]-146.68930932474
DeepCCS[M-2H]-182.77930932474
DeepCCS[M+Na]+158.31730932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+141.832859911
AllCCS[M+NH4]+149.132859911
AllCCS[M+Na]+150.132859911
AllCCS[M-H]-146.532859911
AllCCS[M+Na-2H]-148.132859911
AllCCS[M+HCOO]-149.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl citronellateCOC(=O)CC(C)CCC=C(C)C1558.9Standard polar33892256
Methyl citronellateCOC(=O)CC(C)CCC=C(C)C1237.2Standard non polar33892256
Methyl citronellateCOC(=O)CC(C)CCC=C(C)C1284.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl citronellate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9600000000-8d985a360f0ac611d2322017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl citronellate 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 - Methyl citronellate 10V, Positive-QTOFsplash10-0f79-0900000000-d49ac5873a17146cb7652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 20V, Positive-QTOFsplash10-0o99-5900000000-08e9a55f960d9eae67692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 40V, Positive-QTOFsplash10-066r-9100000000-b8e3042e9b172922ed682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 10V, Negative-QTOFsplash10-001i-0900000000-865ff556855a42c9e1352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 20V, Negative-QTOFsplash10-0f89-1900000000-a174312f65f2b8bbe63b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 40V, Negative-QTOFsplash10-0076-8900000000-8a460e18004f4e8552022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 10V, Negative-QTOFsplash10-001i-0900000000-a7610fc00f4e6bebf6642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 20V, Negative-QTOFsplash10-0kh9-0900000000-a3ac6b292b3e0a120f152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 40V, Negative-QTOFsplash10-0006-9300000000-2192987e9a881c4ca8a72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 10V, Positive-QTOFsplash10-0arr-9400000000-318ac1af81dad5805f222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 20V, Positive-QTOFsplash10-05o0-9100000000-955dae5b076189a2967f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl citronellate 40V, Positive-QTOFsplash10-00kf-9000000000-0d7e9fbca9ebd57f3e202021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB016232
KNApSAcK IDC00035691
Chemspider ID55229
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61290
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035931
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.