Bovine Metabolome Database: Showing metabocard for (E,E)-2,4-Hexadienal (BMDB0034729)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:41:18 UTC

Update Date

2020-06-04 19:14:39 UTC

BMDB ID

BMDB0034729

Secondary Accession Numbers

BMDB34729

Metabolite Identification

Common Name

(E,E)-2,4-Hexadienal

Description

(e,e)-2,4-Hexadienal, also known as fema 3429, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (e,e)-2,4-Hexadienal is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
FEMA 3429	HMDB

Chemical Formula

C₆H₈O

Average Molecular Weight

96.1271

Monoisotopic Molecular Weight

96.057514878

IUPAC Name

(2Z,4E)-hexa-2,4-dienal

Traditional Name

(2Z,4E)-hexa-2,4-dienal

CAS Registry Number

Not Available

SMILES

C\C=C\C=C/C=O

InChI Identifier

InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4-

InChI Key

BATOPAZDIZEVQF-IAROGAJJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected and Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.53	ALOGPS
logP	1.29	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.36 m³·mol⁻¹	ChemAxon
Polarizability	10.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected and Quantified	0.00150 +/- 0.00161 uM	Not Specified	Not Specified	Normal	PMID: 12463694	details
Milk	Detected and Quantified	0.000750 +/- 0.000643 uM	Not Specified	Not Specified	Normal	PMID: 12463694	details
Milk	Detected and Quantified	0.000429 +/- 0.000857 uM	Not Specified	Not Specified	Normal	PMID: 12463694	details
Milk	Detected and Quantified	0.77 +/- 1.55 mg/100g dry matter content	Not Specified	Not Specified	Normal	Brigitta Gaspardo...	details
Milk	Detected and Quantified	0.6 +/- 0.53 mg/100g dry matter content	Not Specified	Not Specified	Normal	Brigitta Gaspardo...	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0034729

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013267

KNApSAcK ID

Not Available

Chemspider ID

10004016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11829369

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]
Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .

Showing metabocard for (E,E)-2,4-Hexadienal (BMDB0034729)

Structure for BMDB0034729 ((E,E)-2,4-Hexadienal)