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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:48:35 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035787

Secondary Accession Numbers

HMDB35787

Metabolite Identification

Common Name

(2Z,4E,6E)-2,4,6,10-Farnesatetraene

Description

(2Z,4E,6E)-2,4,6,10-Farnesatetraene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (2Z,4E,6E)-2,4,6,10-Farnesatetraene.

Structure

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

HMDB0035787
     RDKit          3D
(2Z,4E,6E)-2,4,6,10-Farnesatetraene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.8778   -1.5952   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.9939   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.8100   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.2601    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -0.2742   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.1709   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.7016   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.9699   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    1.5378   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    0.7777   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.2902   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.2297    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.0791    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.1392    3.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912    0.3348    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -2.6901   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -1.1538    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667   -1.4909   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.6915   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.4902    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -1.6192    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -2.1761    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.3214    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.2056   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.9555   -3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.2601   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    1.1172   -3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.6564   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.4424    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    1.7611   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    0.1016   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -1.2632   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.4448    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.4079    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -0.8180    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    1.0037    3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    0.4758    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.5283    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    1.2403    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  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
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 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


  Mrv0541 02241208592D          

 15 14  0  0  0  0            999 V2000
    1.7890   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035787

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)\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/h6,8-10,12H,7,11H2,1-5H3/b10-8+,14-6+,15-12-

> <INCHI_KEY>
JEKGHHPMLRLCIW-VBVMRKNNSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.06321657309732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6Z)-3,7,11-trimethyldodeca-2,4,6,10-tetraene

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.080947071000001

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.3266

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6Z)-3,7,11-trimethyldodeca-2,4,6,10-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035787
     RDKit          3D
(2Z,4E,6E)-2,4,6,10-Farnesatetraene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.8778   -1.5952   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.9939   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.8100   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.2601    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -0.2742   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.1709   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.7016   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.9699   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    1.5378   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    0.7777   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.2902   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.2297    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.0791    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.1392    3.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912    0.3348    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -2.6901   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -1.1538    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667   -1.4909   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.6915   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.4902    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -1.6192    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -2.1761    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.3214    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.2056   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.9555   -3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.2601   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    1.1172   -3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.6564   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.4424    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    1.7611   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    0.1016   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -1.2632   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.4448    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.4079    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -0.8180    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    1.0037    3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    0.4758    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.5283    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    1.2403    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  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
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.339  -0.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.973   0.378   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.973   1.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.607   2.656   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.760   1.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.973   2.656   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.339   1.896   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.339   0.378   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.973  -0.378   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.973  -1.896   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.760  -2.656   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.760  -4.174   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.607  -0.378   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.973   4.174   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.339  -2.656   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2                                                            
CONECT   14    6                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0035787
HETATM    1  C1  UNL     1       5.878  -1.595  -0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.722  -0.994  -0.934  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.558  -0.810  -0.247  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.636  -1.260   1.154  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.450  -0.274  -0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.524   0.171  -1.536  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.421   0.702  -2.230  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.770   0.970  -1.762  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.813   1.538  -2.718  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.092   0.778  -0.366  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.189  -0.290  -0.127  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.366  -0.230   1.375  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.545   0.079   1.888  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.697   0.139   3.371  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.691   0.335   0.984  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.747  -2.690  -0.095  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.027  -1.154   0.763  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.767  -1.491  -0.901  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.767  -0.692  -1.947  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.861  -0.490   1.888  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.590  -1.619   1.413  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.258  -2.176   1.253  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.656  -0.321   0.182  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.330   0.206  -2.666  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.522   0.956  -3.335  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.811   1.260  -2.398  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.617   1.117  -3.723  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.738   2.656  -2.695  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.268   0.442   0.236  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.508   1.761  -0.000  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.098   0.102  -0.584  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.873  -1.263  -0.472  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.548  -0.445   2.036  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.719   0.408   3.836  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.056  -0.818   3.724  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.401   1.004   3.550  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.606   0.476   1.607  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.826  -0.528   0.293  1.00  0.00           H  
HETATM   39  H24 UNL     1      -4.482   1.240   0.387  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   19
CONECT    3    4    5
CONECT    4   20   21   22
CONECT    5    6    6   23
CONECT    6    7   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

HMDB0035787
     RDKit          3D
(2Z,4E,6E)-2,4,6,10-Farnesatetraene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.8778   -1.5952   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.9939   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.8100   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.2601    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -0.2742   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.1709   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.7016   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.9699   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    1.5378   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    0.7777   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.2902   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.2297    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    0.0791    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.1392    3.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912    0.3348    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -2.6901   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -1.1538    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667   -1.4909   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.6915   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.4902    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -1.6192    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -2.1761    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.3214    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.2056   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.9555   -3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.2601   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    1.1172   -3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.6564   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.4424    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    1.7611   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    0.1016   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -1.2632   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.4448    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.4079    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -0.8180    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    1.0037    3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    0.4758    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.5283    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    1.2403    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  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
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 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
(e,e,Z)-3,7,11-Trimethyl-2,4,6,10-dodecatetraene	HMDB

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

(2E,4E,6Z)-3,7,11-trimethyldodeca-2,4,6,10-tetraene

Traditional Name

(2E,4E,6Z)-3,7,11-trimethyldodeca-2,4,6,10-tetraene

CAS Registry Number

26560-15-6

SMILES

C\C=C(/C)\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/h6,8-10,12H,7,11H2,1-5H3/b10-8+,14-6+,15-12-

InChI Key

JEKGHHPMLRLCIW-VBVMRKNNSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035787)
Cell membrane (HMDB: HMDB0035787)

Cellular substructure

Extracellular (HMDB: HMDB0035787)
Membrane (HMDB: HMDB0035787)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035787)

Source

Endogenous

Endogenous (HMDB: HMDB0035787)

Plant

Plant (HMDB: HMDB0035787)

Animal

Animal (HMDB: HMDB0035787)

Exogenous

Food

Food (HMDB: HMDB0035787)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Herb and spice

Herb

Lemon balm (FooDB: FOOD00108)

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035787)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035787)

Cellular process

Cell signaling (HMDB: HMDB0035787)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035787)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035787)

Nutrient

Nutrient (HMDB: HMDB0035787)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035787)

Emulsifier (HMDB: HMDB0035787)

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	0.012 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	5.75	ALOGPS
logP	5.08	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.33 m³·mol⁻¹	ChemAxon
Polarizability	27.06 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
DarkChem	[M+H]+	153.791	31661259
DarkChem	[M-H]-	153.98	31661259
DeepCCS	[M+H]+	157.632	30932474
DeepCCS	[M-H]-	155.236	30932474
DeepCCS	[M-2H]-	188.245	30932474
DeepCCS	[M+Na]+	163.681	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	148.0	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	151.9	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2Z,4E,6E)-2,4,6,10-Farnesatetraene	C\C=C(/C)\C=C\C=C(\C)CCC=C(C)C	1887.7	Standard polar	33892256
(2Z,4E,6E)-2,4,6,10-Farnesatetraene	C\C=C(/C)\C=C\C=C(\C)CCC=C(C)C	1550.1	Standard non polar	33892256
(2Z,4E,6E)-2,4,6,10-Farnesatetraene	C\C=C(/C)\C=C\C=C(\C)CCC=C(C)C	1616.9	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 - (2Z,4E,6E)-2,4,6,10-Farnesatetraene GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-6900000000-7d1c97e27854d6f70ed1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 10V, Positive-QTOF	splash10-0a4i-2690000000-22a0abfb1894cac5793e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 20V, Positive-QTOF	splash10-0api-9820000000-fd7223d80d2d1fa922f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 40V, Positive-QTOF	splash10-0uxr-9100000000-6dbff7da8771faba2047	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 10V, Negative-QTOF	splash10-0udi-0090000000-c26c4be808b67a53f020	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 20V, Negative-QTOF	splash10-0udi-0290000000-906f529a17b262faa586	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 40V, Negative-QTOF	splash10-0609-3900000000-ab2fc2d69737f61a1094	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 10V, Negative-QTOF	splash10-0udi-0090000000-9fb45038d09574b733e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 20V, Negative-QTOF	splash10-0udi-3390000000-72e785d50844034b6969	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 40V, Negative-QTOF	splash10-014i-9800000000-4ee6b491d815772bd9c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 10V, Positive-QTOF	splash10-06ec-9510000000-6f90e96d42f6cdd32dac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 20V, Positive-QTOF	splash10-001l-9100000000-d27528e152094e0d54d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,4E,6E)-2,4,6,10-Farnesatetraene 40V, Positive-QTOF	splash10-00kf-9000000000-1615d5699c0cda7606cc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014893

KNApSAcK ID

C00011414

Chemspider ID

30777144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13717595

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851621

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2Z,4E,6E)-2,4,6,10-Farnesatetraene (HMDB0035787)

MOL for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

3D MOL for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

3D SDF for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

3D-SDF for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

PDB for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

3D PDB for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

SMILES for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

INCHI for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

Structure for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

3D Structure for HMDB0035787 ((2Z,4E,6E)-2,4,6,10-Farnesatetraene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra