MiMeDB: Showing metabocard for Trans-beta-Farnesene (MMDBc0013462)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:46:33 UTC

Update Date

2024-10-15 20:44:58 UTC

Metabolite ID

MMDBc0013462

Metabolite Identification

Common Name

Trans-beta-Farnesene

Description

trans-beta-Farnesene, also known as (E)-β-Farnesene or (E)-7,11-Dimethyl-3-methylenedodeca-1,6,10-triene, is classified as a member of the Sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. trans-beta-Farnesene is a hydrocarbon lipid molecule.

Structure

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

HMDB0062763
     RDKit          3D
trans-beta-Farnesene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.4944    1.1879   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    1.1525   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    0.2530   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.2198   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.5129   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -1.3616    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.6364    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -0.9457    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -2.1520   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.1095    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.4044    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.2289    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.8899    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -0.2900    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222    1.7177    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    0.6241   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    1.8535   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.7593   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.8620   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.3676   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.1111    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.2174   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.1512   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.9075    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    0.2746    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -2.0285   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -2.5549    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.9660    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.7104    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.7958    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.0620   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -0.4532   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    2.1191    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -0.2157   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -1.2357    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.4378    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684    1.7598    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.7746    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792    1.3751    2.5828 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  0
  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


  Mrv1652309272007292D          

 15 14  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
    0.4287   -0.4125    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
   -2.4291   -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
  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  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013462

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\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/b15-12+

> <INCHI_KEY>
JSNRRGGBADWTMC-NTCAYCPXSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.893005093461404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-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

$$$$

HMDB0062763
     RDKit          3D
trans-beta-Farnesene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.4944    1.1879   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    1.1525   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    0.2530   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.2198   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.5129   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -1.3616    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.6364    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -0.9457    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -2.1520   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.1095    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.4044    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.2289    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.8899    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -0.2900    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222    1.7177    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    0.6241   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    1.8535   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.7593   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.8620   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.3676   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.1111    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.2174   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.1512   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.9075    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    0.2746    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -2.0285   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -2.5549    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.9660    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.7104    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.7958    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.0620   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -0.4532   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    2.1191    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -0.2157   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -1.2357    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.4378    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684    1.7598    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.7746    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792    1.3751    2.5828 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  0
  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                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.533   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.800  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.867  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.533   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.134   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.201   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.468  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.534  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.801   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.868   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.135  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.801   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.202  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.868   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.469   0.000   0.000  0.00  0.00           C+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                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0062763
HETATM    1  C1  UNL     1       5.494   1.188  -1.642  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.314   1.152  -2.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.287   0.253  -1.627  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.107   0.220  -2.197  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.660  -0.513  -0.462  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.661  -1.362   0.222  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.500  -0.636   0.761  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.227  -0.946   0.633  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.157  -2.152  -0.126  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.869  -0.109   1.229  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.810   0.404   0.179  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.842   1.229   0.887  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.117   0.890   0.826  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.548  -0.290   0.072  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.122   1.718   1.531  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.813   0.624  -0.783  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.246   1.853  -2.074  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.085   1.759  -3.074  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.925   0.862  -3.083  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.265  -0.368  -1.922  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.200   0.111   0.318  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.494  -1.217  -0.796  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.302  -2.151  -0.477  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.224  -1.907   1.042  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.693   0.275   1.344  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.209  -2.029  -1.218  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.144  -2.555   0.248  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.560  -2.966   0.112  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.486   0.710   1.855  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.459  -0.796   1.892  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.332   1.062  -0.557  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.312  -0.453  -0.313  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.513   2.119   1.454  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.354  -0.216  -1.031  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.053  -1.236   0.394  1.00  0.00           H  
HETATM   36  H21 UNL     1      -5.648  -0.438   0.155  1.00  0.00           H  
HETATM   37  H22 UNL     1      -6.068   1.760   0.981  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.735   2.775   1.617  1.00  0.00           H  
HETATM   39  H24 UNL     1      -5.279   1.375   2.583  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

HMDB0062763
     RDKit          3D
trans-beta-Farnesene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.4944    1.1879   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    1.1525   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    0.2530   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.2198   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.5129   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -1.3616    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.6364    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268   -0.9457    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -2.1520   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.1095    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.4044    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.2289    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.8899    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -0.2900    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222    1.7177    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    0.6241   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    1.8535   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.7593   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.8620   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.3676   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.1111    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.2174   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.1512   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.9075    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    0.2746    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -2.0285   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -2.5549    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.9660    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.7104    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.7958    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.0620   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -0.4532   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    2.1191    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -0.2157   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -1.2357    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.4378    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684    1.7598    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.7746    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792    1.3751    2.5828 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  0
  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

Synonyms

Value	Source
(6E)-7,11-Dimethyl-3-methylene-1,6,10-dodecatriene	ChEBI
(e)-7,11-Dimethyl-3-methylenedodeca-1,6,10-triene	ChEBI
beta-Farnesene	ChEBI
beta-trans-Farnesene	ChEBI
trans-7,11-Dimethyl-3-methylene-1,6,10-dodecatriene	ChEBI
b-Farnesene	Generator
Β-farnesene	Generator
b-trans-Farnesene	Generator
Β-trans-farnesene	Generator
(e)-b-Farnesene	Generator
(e)-Β-farnesene	Generator
(E)-beta-Farnesene	ChEBI, KEGG
trans-b-Farnesene	Generator
trans-β-Farnesene	Generator
(E)-7,11-Dimethyl-3-methylene-1,6,10-dodecatriene	PhytoBank
trans-beta-Farnesene	PhytoBank

Molecular Formula

C₁₅H₂₄

Average Mass

204.357

Monoisotopic Mass

204.187800773

IUPAC Name

(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene

Traditional Name

β-farnesene

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\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/b15-12+

InChI Key

JSNRRGGBADWTMC-NTCAYCPXSA-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

beta-farnesene (CHEBI:10418 )
Farnesenes (C09666 )
Hydrocarbons (LMFA11000040 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9100000000-0de28d2b36d20fb36076	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9100000000-f65ac7d94ccd703ca91d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9300000000-b9d4d3c4eb1b8ad6bb3d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9100000000-0de28d2b36d20fb36076	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9100000000-f65ac7d94ccd703ca91d	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9300000000-b9d4d3c4eb1b8ad6bb3d	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bi-9800000000-3bc4e66181d2648448f2	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2590000000-97aec58a39dbd95191c2	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-9820000000-5cfce39fed14f59cb32c	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9100000000-b58552bbf4bf6991f239	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-8679dd3e5f4e50a4cded	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0190000000-6ebdcd800d0f42496ce2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kg9-4900000000-74d9a26b7a0e990038eb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0290000000-452458c093084cfa4678	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mn-5900000000-43455a50f927d4e73685	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-060s-9710000000-994d4c69028890070859	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7l-9300000000-4a11eb2cdd00336af5af	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lgl-9100000000-0525b6ed5a080a68463b	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Metabolic reconstruction; Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0062763

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00003131

Chemspider ID

Not Available

KEGG Compound ID

C09666

BioCyc ID

CPD-8239

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281517

PDB ID

Not Available

ChEBI ID

10418

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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.

Showing metabocard for Trans-beta-Farnesene (MMDBc0013462)

MOL for #<Metabolite:0x00007f46d7c9b4c0>

3D MOL for #<Metabolite:0x00007f46d7c9b4c0>

3D SDF for #<Metabolite:0x00007f46d7c9b4c0>

3D-SDF for #<Metabolite:0x00007f46d7c9b4c0>

PDB for #<Metabolite:0x00007f46d7c9b4c0>

3D PDB for #<Metabolite:0x00007f46d7c9b4c0>

SMILES for #<Metabolite:0x00007f46d7c9b4c0>

INCHI for #<Metabolite:0x00007f46d7c9b4c0>

Structure for #<Metabolite:0x00007f46d7c9b4c0>

3D Structure for #<Metabolite:0x00007f46d7c9b4c0>