Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:48:54 UTC

Update Date

2022-03-07 02:54:38 UTC

HMDB ID

HMDB0035792

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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3E)-4,8-Dimethylnona-1,3,7-triene	ChEBI
(3E)-4,8-Dimethyl-1,3,7-nonatriene	HMDB
(e)-4,8-Dimethylnona-1, 3, 7-triene	HMDB
4,8-Dimethyl-1,3(e),7-nonatriene	HMDB
3E-DMNT	MeSH, HMDB
4,8-Dimethyl-1,3,7-nonatriene	MeSH, HMDB

Chemical Formula

C₁₁H₁₈

Average Molecular Weight

150.2606

Monoisotopic Molecular Weight

150.140850576

IUPAC Name

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

Traditional Name

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

CAS Registry Number

19945-61-0

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 Key

LUKZREJJLWEWQM-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Branched unsaturated hydrocarbon
Alkatriene
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkatriene (CHEBI:60158 )
Hydrocarbons (LMFA11000037 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035792)

Source

Endogenous

Endogenous (HMDB: HMDB0035792)

Plant

Plant (HMDB: HMDB0035792)

Animal

Animal (HMDB: HMDB0035792)

Exogenous

Food

Food (HMDB: HMDB0035792)

Herb and spice

Herb

Rose hip (FooDB: FOOD00446)

Spice

Cardamom (FooDB: FOOD00074)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035792)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035792)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035792)

Lipid metabolism pathway (HMDB: HMDB0035792)

Cellular process

Cell signaling (HMDB: HMDB0035792)

Biochemical process

Lipid transport (HMDB: HMDB0035792)

Role

Biological role

Energy source (HMDB: HMDB0035792)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035792)

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	0.67 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	0.069 g/L	ALOGPS
logP	4.65	ALOGPS
logP	3.92	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.05 m³·mol⁻¹	ChemAxon
Polarizability	19.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	137.084	31661259
DarkChem	[M-H]-	134.397	31661259
DeepCCS	[M+H]+	138.527	30932474
DeepCCS	[M-H]-	134.925	30932474
DeepCCS	[M-2H]-	172.303	30932474
DeepCCS	[M+Na]+	147.841	30932474
AllCCS	[M+H]+	135.1	32859911
AllCCS	[M+H-H2O]+	130.9	32859911
AllCCS	[M+NH4]+	138.9	32859911
AllCCS	[M+Na]+	140.1	32859911
AllCCS	[M-H]-	133.6	32859911
AllCCS	[M+Na-2H]-	135.4	32859911
AllCCS	[M+HCOO]-	137.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-4,8-Dimethyl-1,3,7-nonatriene	CC(C)=CCC\C(C)=C\C=C	1313.4	Standard polar	33892256
(E)-4,8-Dimethyl-1,3,7-nonatriene	CC(C)=CCC\C(C)=C\C=C	1090.2	Standard non polar	33892256
(E)-4,8-Dimethyl-1,3,7-nonatriene	CC(C)=CCC\C(C)=C\C=C	1117.2	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 - (E)-4,8-Dimethyl-1,3,7-nonatriene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9200000000-e416414d9be2f3adda39	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 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 - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Positive-QTOF	splash10-0udi-1900000000-33cc795ed1613576aebe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Positive-QTOF	splash10-1000-9800000000-3a1b3192b164c904567f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Positive-QTOF	splash10-014i-9000000000-091b7506f2aa97563857	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Negative-QTOF	splash10-0002-0900000000-a936ecc0d1be10048edb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Negative-QTOF	splash10-0002-0900000000-74b48f0ac52505674fca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Negative-QTOF	splash10-05o0-9800000000-f163ea5be1398af22c44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Negative-QTOF	splash10-0002-0900000000-6a71459d3b4a02d7d242	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Negative-QTOF	splash10-0a4j-0900000000-55342dcd60eea7c1c043	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Negative-QTOF	splash10-014i-9400000000-0adddb098526474ebb96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Positive-QTOF	splash10-066r-9100000000-21bc151a1aa29d67ee81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Positive-QTOF	splash10-014l-9000000000-6cee793406255179fd3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Positive-QTOF	splash10-014l-9000000000-7d936482d7d12f0e310d	2021-09-22	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

FDB014542

KNApSAcK ID

C00011383

Chemspider ID

4932528

KEGG Compound ID

Not Available

BioCyc ID

CPD-8844

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6427110

PDB ID

Not Available

ChEBI ID

60158

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1603541

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra