Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:32:44 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038260

Secondary Accession Numbers

HMDB38260

Metabolite Identification

Common Name

Geranyl 2-methylpropanoate

Description

Geranyl 2-methylpropanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Geranyl 2-methylpropanoate.

Structure

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

HMDB0038260
     RDKit          3D
Geranyl 2-methylpropanoate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.8466    0.4245    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -0.6943    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -1.7410    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.7373    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.2859    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.1179   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.4343   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.5694   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6802   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.6443   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.9080    0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.2727   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.3125   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.5068    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.4956    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -1.0313   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.3284    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.4026    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    1.3678    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -1.2339   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -2.5446    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -2.1336   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -1.5669   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    1.0200    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.1728    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    1.6342   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.9632    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.4661   -3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.4566   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.5887   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.0977   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.1299    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    2.4224   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -1.2709    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    0.0338    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    0.8458    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.3880    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0107   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -1.1600   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.3246   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv0541 05061310192D          

 16 15  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   -2.8579   -1.6500    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
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038260

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OC\C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-

> <INCHI_KEY>
OGJYXQFXLSCKTP-LCYFTJDESA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.3392

> <EXACT_MASS>
224.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.318452487125445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.187030831666667

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.076150074502411

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.535

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038260
     RDKit          3D
Geranyl 2-methylpropanoate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.8466    0.4245    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -0.6943    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -1.7410    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.7373    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.2859    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.1179   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.4343   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.5694   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6802   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.6443   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.9080    0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.2727   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.3125   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.5068    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.4956    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -1.0313   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.3284    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.4026    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    1.3678    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -1.2339   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -2.5446    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -2.1336   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -1.5669   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    1.0200    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.1728    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    1.6342   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.9632    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.4661   -3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.4566   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.5887   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.0977   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.1299    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    2.4224   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -1.2709    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    0.0338    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    0.8458    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.3880    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0107   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -1.1600   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.3246   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  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      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   13                                                       
CONECT    9   10   13                                                       
CONECT   10    9   16                                                       
CONECT   11    1    2    7                                                  
CONECT   12    3    4   14                                                  
CONECT   13    5    8    9                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0038260
HETATM    1  C1  UNL     1      -4.847   0.425   1.528  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.346  -0.694   0.678  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.289  -1.741   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.053  -0.737   0.402  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.134   0.286   0.915  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.458   1.118  -0.120  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.608   0.434  -1.087  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.169  -0.569  -2.065  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.696   0.680  -1.180  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.438   1.644  -0.345  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.449   0.908   0.358  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.429   0.273  -0.372  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.481   0.313  -1.629  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.490  -0.507   0.358  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.194   0.496   1.262  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.501  -1.031  -0.611  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.953   0.328   1.627  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.346   0.403   2.510  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.560   1.368   1.024  1.00  0.00           H  
HETATM   20  H4  UNL     1      -6.244  -1.234  -0.079  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.436  -2.545   0.894  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.815  -2.134  -0.773  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.720  -1.567  -0.202  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.658   1.020   1.598  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.366  -0.173   1.622  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.327   1.634  -0.674  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.977   1.963   0.397  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.632  -0.466  -3.054  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.253  -0.457  -2.212  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.952  -1.589  -1.740  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.248   0.098  -1.963  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.858   2.130   0.449  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.926   2.422  -0.993  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.018  -1.271   0.974  1.00  0.00           H  
HETATM   35  H19 UNL     1       6.109   0.034   1.701  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.506   0.846   2.047  1.00  0.00           H  
HETATM   37  H21 UNL     1       5.462   1.388   0.626  1.00  0.00           H  
HETATM   38  H22 UNL     1       5.202  -2.011  -1.050  1.00  0.00           H  
HETATM   39  H23 UNL     1       6.480  -1.160  -0.093  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.652  -0.325  -1.454  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    4
CONECT    3   20   21   22
CONECT    4    5   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9    9
CONECT    8   28   29   30
CONECT    9   10   31
CONECT   10   11   32   33
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   16   34
CONECT   15   35   36   37
CONECT   16   38   39   40
END

HMDB0038260
     RDKit          3D
Geranyl 2-methylpropanoate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.8466    0.4245    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -0.6943    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -1.7410    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.7373    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.2859    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.1179   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.4343   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.5694   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6802   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.6443   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.9080    0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.2727   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.3125   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.5068    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.4956    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -1.0313   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.3284    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.4026    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    1.3678    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -1.2339   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -2.5446    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -2.1336   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -1.5669   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    1.0200    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.1728    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    1.6342   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.9632    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.4661   -3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.4566   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.5887   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.0977   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.1299    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    2.4224   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -1.2709    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    0.0338    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    0.8458    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.3880    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0107   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -1.1600   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.3246   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Geranyl 2-methylpropanoic acid	Generator
(2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl isobutyrate	HMDB
3,7-Dimethyl-2,6-octadienyl estertrans-isobutyric acid	HMDB
3,7-Dimethyl-2,6-octadienyl isobutyrate	HMDB
3,7-Dimethyl-isobutyratetrans-2,6-octadien-1-ol	HMDB
FEMA 2513	HMDB
Geranyl isobutanoate	HMDB
Geranyl isobutyrate	HMDB
Isobutyric acid, (e)-3,7-dimethyl-2,6-octadienyl ester	HMDB
Neryl iso-butyrate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl isobutyrate	HMDB
trans-3-7-Dimethyl-2,6-octadienyl isobutyrate	HMDB

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Weight

224.3392

Monoisotopic Molecular Weight

224.177630012

IUPAC Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate

Traditional Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate

CAS Registry Number

2345-26-8

SMILES

CC(C)C(=O)OC\C=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-

InChI Key

OGJYXQFXLSCKTP-LCYFTJDESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Monoterpenoid
Acyclic monoterpenoid
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

Not Available

Ontology

Cytoplasm (HMDB: HMDB0038260)
Cell membrane (HMDB: HMDB0038260)

Biofluid or Excreta

Urine (HMDB: HMDB0038260)

Cellular substructure

Extracellular (HMDB: HMDB0038260)
Membrane (HMDB: HMDB0038260)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038260)

Source

Endogenous

Endogenous (HMDB: HMDB0038260)

Animal

Animal (HMDB: HMDB0038260)

Exogenous

Food

Food (HMDB: HMDB0038260)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038260)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038260)

Cellular process

Cell signaling (HMDB: HMDB0038260)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038260)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038260)

Nutrient

Nutrient (HMDB: HMDB0038260)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038260)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0038260)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	135.00 °C. @ 13.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.82 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.767 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.069 g/L	ALOGPS
logP	5.08	ALOGPS
logP	4.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7.1	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	7	ChemAxon
Refractivity	69.54 m³·mol⁻¹	ChemAxon
Polarizability	27.32 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]+	157.559	31661259
DarkChem	[M-H]-	152.151	31661259
DeepCCS	[M+H]+	157.948	30932474
DeepCCS	[M-H]-	155.59	30932474
DeepCCS	[M-2H]-	188.788	30932474
DeepCCS	[M+Na]+	164.041	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	152.8	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	159.1	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	161.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Geranyl 2-methylpropanoate	CC(C)C(=O)OC\C=C(\C)CCC=C(C)C	1825.3	Standard polar	33892256
Geranyl 2-methylpropanoate	CC(C)C(=O)OC\C=C(\C)CCC=C(C)C	1463.2	Standard non polar	33892256
Geranyl 2-methylpropanoate	CC(C)C(=O)OC\C=C(\C)CCC=C(C)C	1524.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Geranyl 2-methylpropanoate EI-B (Non-derivatized)	splash10-00kf-9000000000-0700f13d233209c71240	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Geranyl 2-methylpropanoate EI-B (Non-derivatized)	splash10-00kf-9000000000-0700f13d233209c71240	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geranyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-060c-9600000000-7f06f0c8f704297a2252	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geranyl 2-methylpropanoate 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 - Geranyl 2-methylpropanoate 10V, Positive-QTOF	splash10-004r-5960000000-c502ff66d158fef06e10	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0079-9700000000-0d017f45ec9d2963c408	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0l6u-9100000000-bf77b3a738104af1a749	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Negative-QTOF	splash10-00di-4390000000-7a2e101210236d3bfe52	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9210000000-c47be3ffdaeface126fa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Negative-QTOF	splash10-00kr-9300000000-fc4e4d815d184495937d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Positive-QTOF	splash10-001i-9500000000-bc8437cb303f27665e14	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Positive-QTOF	splash10-001i-9100000000-7db5669238fb2bc13f4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Positive-QTOF	splash10-00kf-9000000000-2f21f004481ea0ee4641	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Negative-QTOF	splash10-000i-9120000000-27970c1e919f3dd3bce4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9000000000-bccbee48d9a9e42cb5a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Negative-QTOF	splash10-0079-9000000000-8b9184596e574eb4a17c	2021-09-25	Wishart 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

FDB017554

KNApSAcK ID

Not Available

Chemspider ID

4517923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365991

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1016431

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 Geranyl 2-methylpropanoate (HMDB0038260)

MOL for HMDB0038260 (Geranyl 2-methylpropanoate)

3D MOL for HMDB0038260 (Geranyl 2-methylpropanoate)

3D SDF for HMDB0038260 (Geranyl 2-methylpropanoate)

3D-SDF for HMDB0038260 (Geranyl 2-methylpropanoate)

PDB for HMDB0038260 (Geranyl 2-methylpropanoate)

3D PDB for HMDB0038260 (Geranyl 2-methylpropanoate)

SMILES for HMDB0038260 (Geranyl 2-methylpropanoate)

INCHI for HMDB0038260 (Geranyl 2-methylpropanoate)

Structure for HMDB0038260 (Geranyl 2-methylpropanoate)

3D Structure for HMDB0038260 (Geranyl 2-methylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra