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Showing metabocard for (E)-4,8-Dimethyl-1,3,7-nonatriene (HMDB0035792)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:48:54 UTC
Update Date2022-03-07 02:54:38 UTC
HMDB IDHMDB0035792
Secondary Accession Numbers
  • HMDB35792
Metabolite Identification
Common Name(E)-4,8-Dimethyl-1,3,7-nonatriene
Description(E)-4,8-Dimethyl-1,3,7-nonatriene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, (e)-4,8-dimethyl-1,3,7-nonatriene is considered to be a hydrocarbon. Based on a literature review a small amount of articles have been published on (E)-4,8-Dimethyl-1,3,7-nonatriene.
Structure
Data?1588784173
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035792 ((E)-4,8-Dimethyl-1,3,7-nonatriene)


  Mrv0541 02241211002D          

 11 10  0  0  0  0            999 V2000
   -2.8593   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.6191    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 10  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035792 ((E)-4,8-Dimethyl-1,3,7-nonatriene)

HMDB0035792
     RDKit          3D
(E)-4,8-Dimethyl-1,3,7-nonatriene
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.4881    4.1438    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    2.8545    2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    2.2864    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.9875    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.1041    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.4716   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.1620   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -0.7150   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -2.0064   -1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -2.8844   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -2.5596   -3.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    4.8029    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    4.6078    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    2.2296    3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    2.9470    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    0.0186    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -0.9194    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    0.5673    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -0.2604   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    1.3010   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    0.6490   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -0.9462    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -0.0660   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -2.5656   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -2.8376   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -3.9400   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -2.1567   -4.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -2.2969   -3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -3.6549   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0035792 ((E)-4,8-Dimethyl-1,3,7-nonatriene)


  Mrv0541 02241211002D          

 11 10  0  0  0  0            999 V2000
   -2.8593   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.6191    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 10  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035792

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+

> <INCHI_KEY>
LUKZREJJLWEWQM-YRNVUSSQSA-N

> <FORMULA>
C11H18

> <MOLECULAR_WEIGHT>
150.2606

> <EXACT_MASS>
150.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.989453521061677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4,8-dimethylnona-1,3,7-triene

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
3.9237351313333333

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.052499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4,8-dimethylnona-1,3,7-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035792 ((E)-4,8-Dimethyl-1,3,7-nonatriene)

HMDB0035792
     RDKit          3D
(E)-4,8-Dimethyl-1,3,7-nonatriene
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.4881    4.1438    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    2.8545    2.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    2.2864    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.9875    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.1041    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.4716   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.1620   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -0.7150   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -2.0064   -1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -2.8844   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -2.5596   -3.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    4.8029    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    4.6078    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    2.2296    3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    2.9470    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    0.0186    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -0.9194    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    0.5673    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -0.2604   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    1.3010   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    0.6490   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -0.9462    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -0.0660   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -2.5656   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -2.8376   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -3.9400   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -2.1567   -4.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -2.2969   -3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -3.6549   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0035792 ((E)-4,8-Dimethyl-1,3,7-nonatriene)

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      -5.337  -1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.003  -0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.669  -1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.669  -1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.003  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.337  -1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.003   1.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   1.156   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0035792 ((E)-4,8-Dimethyl-1,3,7-nonatriene)

COMPND    HMDB0035792
HETATM    1  C1  UNL     1       1.488   4.144   2.533  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.277   2.855   2.398  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.092   2.286   1.093  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.877   0.987   0.933  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.827   0.104   2.124  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.695   0.472  -0.437  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.675  -0.162  -0.510  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.941  -0.715  -1.879  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.183  -2.006  -1.998  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.189  -2.884  -0.804  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.447  -2.560  -3.349  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.528   4.803   1.680  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.632   4.608   3.500  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.244   2.230   3.267  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.130   2.947   0.212  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.817   0.019   2.626  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.516  -0.919   1.870  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.127   0.567   2.881  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.501  -0.260  -0.653  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.783   1.301  -1.148  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.415   0.649  -0.311  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.792  -0.946   0.247  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.936  -0.066  -2.755  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.988  -2.566  -0.081  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.210  -2.838  -0.244  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.341  -3.940  -1.043  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.673  -2.157  -4.065  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.469  -2.297  -3.680  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.274  -3.655  -3.313  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5    6
CONECT    5   16   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9    9   23
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0035792 ((E)-4,8-Dimethyl-1,3,7-nonatriene)

CC(C)=CCC\C(C)=C\C=C
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INCHI for HMDB0035792 ((E)-4,8-Dimethyl-1,3,7-nonatriene)

InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-4,8-Dimethylnona-1,3,7-trieneChEBI
(3E)-4,8-Dimethyl-1,3,7-nonatrieneHMDB
(e)-4,8-Dimethylnona-1, 3, 7-trieneHMDB
4,8-Dimethyl-1,3(e),7-nonatrieneHMDB
3E-DMNTMeSH, HMDB
4,8-Dimethyl-1,3,7-nonatrieneMeSH, HMDB
Chemical FormulaC11H18
Average Molecular Weight150.2606
Monoisotopic Molecular Weight150.140850576
IUPAC Name(3E)-4,8-dimethylnona-1,3,7-triene
Traditional Name(3E)-4,8-dimethylnona-1,3,7-triene
CAS Registry Number19945-61-0
SMILES
CC(C)=CCC\C(C)=C\C=C
InChI Identifier
InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+
InChI KeyLUKZREJJLWEWQM-YRNVUSSQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.67 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP4.65ALOGPS
logP3.92ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.05 m³·mol⁻¹ChemAxon
Polarizability19.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.08431661259
DarkChem[M-H]-134.39731661259
DeepCCS[M+H]+138.52730932474
DeepCCS[M-H]-134.92530932474
DeepCCS[M-2H]-172.30330932474
DeepCCS[M+Na]+147.84130932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.932859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-137.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 7.71 minutes32390414
Predicted by Siyang on May 30, 202219.0614 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.66 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid35.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2548.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid670.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid259.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid464.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid219.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid682.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid784.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1588.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid603.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1276.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid581.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid468.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate455.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA612.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-4,8-Dimethyl-1,3,7-nonatrieneCC(C)=CCC\C(C)=C\C=C1313.4Standard polar33892256
(E)-4,8-Dimethyl-1,3,7-nonatrieneCC(C)=CCC\C(C)=C\C=C1090.2Standard non polar33892256
(E)-4,8-Dimethyl-1,3,7-nonatrieneCC(C)=CCC\C(C)=C\C=C1117.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9200000000-e416414d9be2f3adda392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Positive-QTOFsplash10-0udi-1900000000-33cc795ed1613576aebe2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Positive-QTOFsplash10-1000-9800000000-3a1b3192b164c904567f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Positive-QTOFsplash10-014i-9000000000-091b7506f2aa975638572016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Negative-QTOFsplash10-0002-0900000000-a936ecc0d1be10048edb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Negative-QTOFsplash10-0002-0900000000-74b48f0ac52505674fca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Negative-QTOFsplash10-05o0-9800000000-f163ea5be1398af22c442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Negative-QTOFsplash10-0002-0900000000-6a71459d3b4a02d7d2422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Negative-QTOFsplash10-0a4j-0900000000-55342dcd60eea7c1c0432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Negative-QTOFsplash10-014i-9400000000-0adddb098526474ebb962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Positive-QTOFsplash10-066r-9100000000-21bc151a1aa29d67ee812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Positive-QTOFsplash10-014l-9000000000-6cee793406255179fd3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Positive-QTOFsplash10-014l-9000000000-7d936482d7d12f0e310d2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014542
KNApSAcK IDC00011383
Chemspider ID4932528
KEGG Compound IDNot Available
BioCyc IDCPD-8844
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6427110
PDB IDNot Available
ChEBI ID60158
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1603541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.