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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:14:27 UTC

Update Date

2021-09-24 06:14:27 UTC

HMDB ID

HMDB0303990

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-beta-farnesene

Description

(e)-beta-farnesene, also known as 7,11-dimethyl-3-methylenedodeca-1,6,10-triene, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units (e)-beta-farnesene can be found in a number of food items such as safflower, lemon thyme, cauliflower, and root vegetables, which makes (e)-beta-farnesene a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303990
     RDKit          3D
(E)-beta-farnesene
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7058   -1.1086    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -0.3523    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495    0.4584   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.9463   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    0.9160   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -0.0916   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.1400   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.0956    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -2.2014    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    0.0010    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.4105   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.8327   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.9562    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.1143    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.2425    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978   -1.3235    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -1.5861    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.3581    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    1.5800   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967    0.6881   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    1.5520   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6666   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.5873   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    0.4527   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -1.9643   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.8458    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -3.0011    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -2.5704    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.8749   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.4066    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -1.2443    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -0.7692   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.6755   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.7699    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -0.7538    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    0.3626    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    2.0827    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.6077   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    2.9855    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

Farnesene-beta
  Mrv1572001071617122D          

 16 15  0  0  0  0            999 V2000
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  4  0  0  0
 15  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0303990

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CCC(=C)C=C)=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3

> <INCHI_KEY>
JSNRRGGBADWTMC-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.893005093467124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,11-dimethyl-3-methylidenedodeca-1,6,10-triene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.196814411666667

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
72.18159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-farnesene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303990
     RDKit          3D
(E)-beta-farnesene
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7058   -1.1086    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -0.3523    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495    0.4584   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.9463   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    0.9160   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -0.0916   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.1400   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.0956    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -2.2014    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    0.0010    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.4105   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.8327   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.9562    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.1143    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.2425    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978   -1.3235    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -1.5861    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.3581    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    1.5800   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967    0.6881   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    1.5520   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6666   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.5873   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    0.4527   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -1.9643   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.8458    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -3.0011    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -2.5704    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.8749   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.4066    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -1.2443    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -0.7692   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.6755   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.7699    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -0.7538    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    0.3626    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    2.0827    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.6077   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    2.9855    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Farnesene-beta                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -0.533   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.867  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.533   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.134   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.201   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.468  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.535  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.801   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.868   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.135  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.801   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.202  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.868   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.469   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.800  -0.770   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       0.800  -2.310   0.000  0.00  0.00           H+0
CONECT    1   15    2    3                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4   15    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10   11                                                  
CONECT    9    7   12   13                                                  
CONECT   10    8   14                                                       
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15    1    4   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0303990
HETATM    1  C1  UNL     1      -4.706  -1.109   1.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.389  -0.352   0.581  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.050   0.458  -0.472  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.090   0.946  -1.259  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.723   0.916  -0.910  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.753  -0.092  -1.399  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.349  -1.140  -0.457  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.171  -1.096   0.150  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.217  -2.201   1.111  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.801   0.001   0.029  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.144  -0.411  -0.545  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.968   0.833  -0.576  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.055   0.956   0.122  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.562  -0.114   0.999  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.832   2.242   0.053  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.798  -1.324   1.706  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.100  -1.586   2.277  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.064  -0.358   1.045  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.883   1.580  -2.092  1.00  0.00           H  
HETATM   20  H5  UNL     1      -6.097   0.688  -1.019  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.227   1.552  -0.117  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.855   1.667  -1.754  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.232  -0.587  -2.327  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.900   0.453  -1.872  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.014  -1.964  -0.261  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.995  -1.846   1.823  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.695  -3.001   0.493  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.678  -2.570   1.622  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.372   0.875  -0.497  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.049   0.407   1.075  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.571  -1.244   0.014  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.025  -0.769  -1.610  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.648   1.676  -1.209  1.00  0.00           H  
HETATM   34  H19 UNL     1       5.217  -0.770   0.344  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.774  -0.754   1.438  1.00  0.00           H  
HETATM   36  H21 UNL     1       5.195   0.363   1.786  1.00  0.00           H  
HETATM   37  H22 UNL     1       5.856   2.083   0.436  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.835   2.608  -0.980  1.00  0.00           H  
HETATM   39  H24 UNL     1       4.269   2.985   0.691  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4    4    5
CONECT    4   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8   25
CONECT    8    9   10
CONECT    9   26   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   13   33
CONECT   13   14   15
CONECT   14   34   35   36
CONECT   15   37   38   39
END

HMDB0303990
     RDKit          3D
(E)-beta-farnesene
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7058   -1.1086    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -0.3523    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495    0.4584   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.9463   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    0.9160   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -0.0916   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.1400   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.0956    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -2.2014    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    0.0010    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.4105   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.8327   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.9562    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.1143    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.2425    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978   -1.3235    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -1.5861    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.3581    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    1.5800   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967    0.6881   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    1.5520   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6666   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.5873   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    0.4527   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -1.9643   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.8458    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -3.0011    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -2.5704    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.8749   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.4066    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -1.2443    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -0.7692   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.6755   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.7699    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -0.7538    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    0.3626    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    2.0827    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.6077   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    2.9855    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,11-Dimethyl-3-methylenedodeca-1,6,10-triene	ChEBI
b-Farnesene	Generator
Β-farnesene	Generator

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.357

Monoisotopic Molecular Weight

204.187800773

IUPAC Name

7,11-dimethyl-3-methylidenedodeca-1,6,10-triene

Traditional Name

β-farnesene

CAS Registry Number

Not Available

SMILES

[H]C(CCC(=C)C=C)=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3

InChI Key

JSNRRGGBADWTMC-UHFFFAOYSA-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
Alkatetraene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

farnesene (CHEBI:39241 )
a sesquiterpenoid (CPD-8239 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.7	ALOGPS
logP	5.2	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	72.18 m³·mol⁻¹	ChemAxon
Polarizability	26.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	153.908	32859911
AllCCS	[M+H-H2O]+	150.177	32859911
AllCCS	[M+Na]+	158.379	32859911
AllCCS	[M+NH4]+	157.379	32859911
AllCCS	[M-H]-	151.432	32859911
AllCCS	[M+Na-2H]-	152.356	32859911
AllCCS	[M+HCOO]-	153.484	32859911
DeepCCS	[M+H]+	157.587	30932474
DeepCCS	[M-H]-	155.229	30932474
DeepCCS	[M-2H]-	188.532	30932474
DeepCCS	[M+Na]+	163.681	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-beta-farnesene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bi-9800000000-3bc4e66181d2648448f2	2017-07-27	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 - (E)-beta-farnesene 10V, Positive-QTOF	splash10-0a4i-2590000000-b4c43802dc1070246a1e	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 20V, Positive-QTOF	splash10-0ac0-9820000000-23e0fcbca5899095e079	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 40V, Positive-QTOF	splash10-0uxr-9100000000-eb87cd9b0c5cdc743252	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 10V, Negative-QTOF	splash10-0udi-0090000000-be669a9c28bb62d0a956	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 20V, Negative-QTOF	splash10-0udi-0190000000-5e6f7214c6a06da6eb7d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 40V, Negative-QTOF	splash10-05tr-4900000000-4d73d8d0854de0cc6059	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 10V, Positive-QTOF	splash10-00lr-9410000000-7bd6a244a5cbcf7bccd0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 20V, Positive-QTOF	splash10-0563-9200000000-c32dd1f3e33cd930e1ad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 40V, Positive-QTOF	splash10-05ru-9100000000-2aea98d8084022da728b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 20V, Negative-QTOF	splash10-0udi-0290000000-0b25949d761ddd6054cb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-beta-farnesene 40V, Negative-QTOF	splash10-014i-7910000000-b4d7b9e0283a8893a22b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030142

KNApSAcK ID

C00003131

Chemspider ID

9978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

39241

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (E)-beta-farnesene (HMDB0303990)

MOL for HMDB0303990 ((E)-beta-farnesene)

3D MOL for HMDB0303990 ((E)-beta-farnesene)

3D SDF for HMDB0303990 ((E)-beta-farnesene)

3D-SDF for HMDB0303990 ((E)-beta-farnesene)

PDB for HMDB0303990 ((E)-beta-farnesene)

3D PDB for HMDB0303990 ((E)-beta-farnesene)

SMILES for HMDB0303990 ((E)-beta-farnesene)

INCHI for HMDB0303990 ((E)-beta-farnesene)

Structure for HMDB0303990 ((E)-beta-farnesene)

3D Structure for HMDB0303990 ((E)-beta-farnesene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra