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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:56:01 UTC

Update Date

2022-03-07 03:17:43 UTC

HMDB ID

HMDB0060356

Secondary Accession Numbers

HMDB60356

Metabolite Identification

Common Name

2-trans,6-trans-Farnesal

Description

2-trans,6-trans-Farnesal, also known as (2E,6E)-farnesal, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, 2-trans,6-trans-farnesal is considered to be an isoprenoid lipid molecule. 2-trans,6-trans-Farnesal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0060356
     RDKit          3D
2-trans,6-trans-Farnesal
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.3376   -0.3176   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    0.1631    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    1.1120    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -0.2841    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -1.2270   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -0.6869   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.3005   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    0.7904    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.9365   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -0.6024    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.1320   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.1852    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -0.8808    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    1.3767    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    1.7168    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    0.8997    1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    0.2017   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.4044   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.0399   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    2.1443    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.0613    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.8810    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.0833    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.5088   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.2036   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -1.4876   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.1648   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.4604    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    1.4614    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    0.4632    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.7163   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    0.0482    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.5799    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -0.9465   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.7238   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.6028    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -1.8647    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109   -1.0840    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    2.1470   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    2.7219    0.8555 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  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  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
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
M  END

 
  Mrv1652309042000402D          

 16 15  0  0  0  0            999 V2000
   27.6515  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3652  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9377  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6515  -17.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0828  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2203  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7965  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5065  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5102  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7929  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2277  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5102  -17.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0753  -18.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7929  -17.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9415  -18.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6551  -18.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060356

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+

> <INCHI_KEY>
YHRUHBBTQZKMEX-YFVJMOTDSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.23539898302098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.323755856666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.056097311875405

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
73.9267

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
E,E-farnesal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060356
     RDKit          3D
2-trans,6-trans-Farnesal
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.3376   -0.3176   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    0.1631    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    1.1120    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -0.2841    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -1.2270   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -0.6869   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.3005   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    0.7904    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.9365   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -0.6024    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.1320   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.1852    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -0.8808    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    1.3767    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    1.7168    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    0.8997    1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    0.2017   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.4044   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.0399   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    2.1443    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.0613    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.8810    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.0833    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.5088   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.2036   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -1.4876   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.1648   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.4604    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    1.4614    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    0.4632    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.7163   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    0.0482    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.5799    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -0.9465   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.7238   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.6028    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -1.8647    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109   -1.0840    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    2.1470   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    2.7219    0.8555 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  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  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
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      51.616 -34.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.948 -35.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.284 -35.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      51.616 -32.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.288 -34.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.945 -34.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      55.620 -35.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.612 -35.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      56.952 -34.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.280 -34.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      58.292 -35.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.952 -32.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.941 -35.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.280 -32.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      59.624 -34.407   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      60.956 -35.179   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1                                                            
CONECT    5    2    7                                                       
CONECT    6    3    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11   12                                                  
CONECT   10    8   13   14                                                  
CONECT   11    9   15                                                       
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15   11   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0060356
HETATM    1  C1  UNL     1       5.338  -0.318  -0.869  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.533   0.163   0.296  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.095   1.112   1.272  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.279  -0.284   0.446  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.726  -1.227  -0.528  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.584  -0.687  -1.319  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.422  -0.301  -0.521  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.420   0.790   0.456  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.742  -0.937  -0.713  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.942  -0.602   0.049  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.087  -0.132  -0.846  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.262   0.185   0.010  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.856  -0.881   0.854  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.813   1.377   0.059  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.955   1.717   0.881  1.00  0.00           C  
HETATM   16  O1  UNL     1      -6.539   0.900   1.634  1.00  0.00           O  
HETATM   17  H1  UNL     1       6.336   0.202  -0.870  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.500  -1.404  -0.795  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.822  -0.040  -1.807  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.758   2.144   0.997  1.00  0.00           H  
HETATM   21  H5  UNL     1       6.209   1.061   1.292  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.669   0.881   2.269  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.767   0.083   1.318  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.527  -1.509  -1.267  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.436  -2.204  -0.009  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.280  -1.488  -2.070  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.952   0.165  -1.953  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.271   1.460   0.236  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.474   1.461   0.352  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.493   0.463   1.508  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.756  -1.716  -1.462  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.813   0.048   0.906  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.323  -1.580   0.480  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.385  -0.946  -1.532  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.797   0.724  -1.465  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.718  -0.603   1.904  1.00  0.00           H  
HETATM   37  H21 UNL     1      -4.328  -1.865   0.698  1.00  0.00           H  
HETATM   38  H22 UNL     1      -5.911  -1.084   0.573  1.00  0.00           H  
HETATM   39  H23 UNL     1      -4.377   2.147  -0.557  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.338   2.722   0.855  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   34   35
CONECT   12   13   14   14
CONECT   13   36   37   38
CONECT   14   15   39
CONECT   15   16   16   40
END

HMDB0060356
     RDKit          3D
2-trans,6-trans-Farnesal
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.3376   -0.3176   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    0.1631    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    1.1120    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -0.2841    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -1.2270   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -0.6869   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.3005   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    0.7904    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.9365   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -0.6024    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -0.1320   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.1852    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -0.8808    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    1.3767    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    1.7168    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395    0.8997    1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    0.2017   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.4044   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.0399   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    2.1443    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.0613    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.8810    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.0833    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.5088   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.2036   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -1.4876   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.1648   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.4604    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    1.4614    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    0.4632    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.7163   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    0.0482    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.5799    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -0.9465   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.7238   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.6028    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -1.8647    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109   -1.0840    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    2.1470   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    2.7219    0.8555 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  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  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
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-trans,6-trans)-3,7,11-Trimethyldodeca-2,6,10-trienal	ChEBI
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal	ChEBI
(2E,6E)-Farnesal	ChEBI
(e,e)-3,7,11-Trimethyl-2,6,10-dodecatrienal	ChEBI
e,e-Farnesal	ChEBI
Farnesal	ChEBI
trans,trans-2,6-Farnesal	ChEBI
trans,trans-Farnesal	ChEBI
trans-Farnesal	ChEBI
2-trans,6-trans-Farnesal	ChEBI

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.356

Monoisotopic Molecular Weight

220.182715393

IUPAC Name

(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

Traditional Name

E,E-farnesal

CAS Registry Number

502-67-0

SMILES

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

InChI Identifier

InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+

InChI Key

YHRUHBBTQZKMEX-YFVJMOTDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

farnesal (CHEBI:15894 )
Acyclic farnesane sesquiterpenoids (C03461 )
Farnesenes (C03461 )
Acyclic farnesane sesquiterpenoids (LMPR0103010012 )

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0060356)

Source

Endogenous

Endogenous (HMDB: HMDB0060356)

Animal

Animal (HMDB: HMDB0060356)

Exogenous

Food

Food (HMDB: HMDB0060356)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
Walnut (FooDB: FOOD00608)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0060356)

Process

Role

Biological role

Energy source (HMDB: HMDB0060356)
Juvabional (HMDB: HMDB0060356)

Industrial application

Agriculture

Pesticide (HMDB: HMDB0060356)

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	0.033 g/L	ALOGPS
logP	5.56	ALOGPS
logP	4.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.93 m³·mol⁻¹	ChemAxon
Polarizability	28.24 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]+	156.865	31661259
DarkChem	[M-H]-	152.554	31661259
DeepCCS	[M+H]+	158.022	30932474
DeepCCS	[M-H]-	155.664	30932474
DeepCCS	[M-2H]-	189.679	30932474
DeepCCS	[M+Na]+	164.863	30932474
AllCCS	[M+H]+	158.2	32859911
AllCCS	[M+H-H2O]+	154.6	32859911
AllCCS	[M+NH4]+	161.6	32859911
AllCCS	[M+Na]+	162.5	32859911
AllCCS	[M-H]-	157.3	32859911
AllCCS	[M+Na-2H]-	158.2	32859911
AllCCS	[M+HCOO]-	159.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-trans,6-trans-Farnesal	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O	2185.8	Standard polar	33892256
2-trans,6-trans-Farnesal	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O	1680.2	Standard non polar	33892256
2-trans,6-trans-Farnesal	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O	1723.1	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 - 2-trans,6-trans-Farnesal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-8910000000-6fceeb69758d37e309bb	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-trans,6-trans-Farnesal 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 5V, positive-QTOF	splash10-00di-0390000000-657f36e374ebb8808c27	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 6V, positive-QTOF	splash10-00di-2890000000-0a4f6e8585575dafa170	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 7V, positive-QTOF	splash10-0229-4950000000-acdd7ffcb4da68105158	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 8V, positive-QTOF	splash10-082a-5930000000-088e02c561f9f53fe069	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 9V, positive-QTOF	splash10-06dj-6910000000-91730b247cc035789721	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 11V, positive-QTOF	splash10-066r-9800000000-8cf27cc5267f4a6dccf7	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 14V, positive-QTOF	splash10-066r-9400000000-5e04261f084a43d23514	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 17V, positive-QTOF	splash10-066r-9300000000-f67fbf94ceed5805fbe1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 21V, positive-QTOF	splash10-066u-9200000000-293d7522c83886695e8a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 25V, positive-QTOF	splash10-0ar3-9200000000-8de0a5fa9189611331e0	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal Orbitrap 30V, positive-QTOF	splash10-05r3-9200000000-7e87afdfd792674d8743	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal n/a 15V, positive-QTOF	splash10-0w2a-1940000000-2be454cf4cc48f729962	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal n/a 15V, positive-QTOF	splash10-0aor-0900000000-fb6da0f873a8f2e26141	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal n/a 15V, positive-QTOF	splash10-05fu-4900000000-8ed2edbc1c823be73a31	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal n/a 15V, positive-QTOF	splash10-0006-9100000000-044eb012cbedaa252902	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal n/a 15V, positive-QTOF	splash10-0a4i-2900000000-99939a6cb8c8c0fb61c2	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal n/a 15V, positive-QTOF	splash10-004i-9000000000-316664545979ac5fe84e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal n/a 15V, positive-QTOF	splash10-0002-1900000000-752a111bf98f3c3e77bd	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal n/a 15V, positive-QTOF	splash10-014i-0900000000-8d5a34c76bb03428a691	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal 10V, Positive-QTOF	splash10-00di-1790000000-d6fa26be28ef2eaf429d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal 20V, Positive-QTOF	splash10-0600-6920000000-98f532df8055b5d69615	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal 40V, Positive-QTOF	splash10-0gb9-9200000000-1d5460348e4d5315c078	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal 10V, Negative-QTOF	splash10-014i-0090000000-ae58f757cade812b6100	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal 20V, Negative-QTOF	splash10-014i-0290000000-f1633db79a7dcddca9c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans,6-trans-Farnesal 40V, Negative-QTOF	splash10-0ffx-5920000000-d8b1e1fb795bd6d4f461	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

2-TRANS6-TRANS-FARNESAL

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280598

PDB ID

Not Available

ChEBI ID

15894

Food Biomarker Ontology

Not Available

VMH ID

M00677

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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.

Enzymes

Enzyme Details

1. Prenylcysteine oxidase 1

General function:: Involved in oxidoreductase activity
Specific function:: Involved in the degradation of prenylated proteins. Cleaves the thioether bond of prenyl-L-cysteines, such as farnesylcysteine and geranylgeranylcysteine.
Gene Name:: PCYOX1
Uniprot ID:: Q9UHG3
Molecular weight:: 56639.66

Reactions

Farnesylcysteine + Oxygen + Water → 2-trans,6-trans-Farnesal + L-Cysteine + Hydrogen peroxide	details

Showing metabocard for 2-trans,6-trans-Farnesal (HMDB0060356)

MOL for HMDB0060356 (2-trans,6-trans-Farnesal)

3D MOL for HMDB0060356 (2-trans,6-trans-Farnesal)

3D SDF for HMDB0060356 (2-trans,6-trans-Farnesal)

3D-SDF for HMDB0060356 (2-trans,6-trans-Farnesal)

PDB for HMDB0060356 (2-trans,6-trans-Farnesal)

3D PDB for HMDB0060356 (2-trans,6-trans-Farnesal)

SMILES for HMDB0060356 (2-trans,6-trans-Farnesal)

INCHI for HMDB0060356 (2-trans,6-trans-Farnesal)

Structure for HMDB0060356 (2-trans,6-trans-Farnesal)

3D Structure for HMDB0060356 (2-trans,6-trans-Farnesal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions