Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:54:31 UTC

Update Date

2022-03-07 03:17:46 UTC

HMDB ID

HMDB0061787

Secondary Accession Numbers

HMDB61787

Metabolite Identification

Common Name

(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene

Description

(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene is possibly neutral.

Structure

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

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    8   11                                                  
CONECT    7    6    9   12                                                  
CONECT    8    6   10   13                                                  
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8                                                  
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄

Average Molecular Weight

134.2182

Monoisotopic Molecular Weight

134.109550448

IUPAC Name

(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene

Traditional Name

(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C

InChI Identifier

InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+

InChI Key

HPZWSJQQCJZBBG-LQPGMRSMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Alkatetraenes

Alternative Parents

Substituents

Alkatetraene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061787)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.18	ChemAxon
logS	-3.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.5 m³·mol⁻¹	ChemAxon
Polarizability	17.23 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]+	134.048	31661259
DarkChem	[M-H]-	131.631	31661259
DeepCCS	[M+H]+	146.461	30932474
DeepCCS	[M-H]-	144.065	30932474
DeepCCS	[M-2H]-	177.198	30932474
DeepCCS	[M+Na]+	152.374	30932474
AllCCS	[M+H]+	129.0	32859911
AllCCS	[M+H-H2O]+	124.6	32859911
AllCCS	[M+NH4]+	133.0	32859911
AllCCS	[M+Na]+	134.2	32859911
AllCCS	[M-H]-	125.9	32859911
AllCCS	[M+Na-2H]-	128.0	32859911
AllCCS	[M+HCOO]-	130.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	6.52 minutes	32390414
Predicted by Siyang on May 30, 2022	20.1823 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2403.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	728.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	289.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	526.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	682.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	805.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	188.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1668.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	586.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1374.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	609.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	505.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	605.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	592.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	73.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene	[H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C	1348.1	Standard polar	33892256
(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene	[H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C	1037.7	Standard non polar	33892256
(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene	[H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C	1059.0	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 - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ge9-9400000000-3231425948a883b9a665	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 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 - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 10V, Positive-QTOF	splash10-000i-2900000000-c3acac1967fbbef991c9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 20V, Positive-QTOF	splash10-0fvr-9300000000-cc93a9b955881c997e11	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 40V, Positive-QTOF	splash10-0udi-9000000000-e2ebdc9c8c61c190d4b0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 10V, Negative-QTOF	splash10-001i-0900000000-5844fcec91a27e2a0f3f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 20V, Negative-QTOF	splash10-001i-0900000000-a75888e8408fee870a7e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 40V, Negative-QTOF	splash10-0159-9800000000-56671560930da69d6a38	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 10V, Positive-QTOF	splash10-0059-9000000000-ff7f5d6fa230a31e315e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 20V, Positive-QTOF	splash10-004i-9000000000-bfe1059cb0ae6d6913aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 40V, Positive-QTOF	splash10-004i-9000000000-6c542d5b01ed6d6930dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 10V, Negative-QTOF	splash10-001i-1900000000-2fcceeb39562a264abf5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 20V, Negative-QTOF	splash10-001i-1900000000-5cc427338ededf7ae693	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 40V, Negative-QTOF	splash10-014i-9000000000-c6d769f155f245cb0bff	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5368451

PDB ID

Not Available

ChEBI ID

90063

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kost C, Tremmel M, Wirth R: Do leaf cutting ants cut undetected? Testing the effect of ant-induced plant defences on foraging decisions in Atta colombica. PLoS One. 2011;6(7):e22340. doi: 10.1371/journal.pone.0022340. Epub 2011 Jul 20. [PubMed:21799831 ]

Showing metabocard for (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene (HMDB0061787)

MOL for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

3D MOL for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

3D SDF for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

3D-SDF for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

PDB for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

3D PDB for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

SMILES for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

INCHI for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

Structure for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

3D Structure for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra