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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:53 UTC
Update Date2019-07-23 06:14:31 UTC
HMDB IDHMDB0033857
Secondary Accession Numbers
  • HMDB33857
Metabolite Identification
Common NameViolet-leaf aldehyde
DescriptionViolet-leaf aldehyde is found in cereals and cereal products. Violet-leaf aldehyde is a constituent of cherry, melon, peas, cooked potato, wheat bread, other breads, milk, lean and fatty fish, black tea, oyster, clam and other foods. Primary odourant in cucumbers. Violet-leaf aldehyde is present in cucumber juice. Violet-leaf aldehyde is a flavouring agent.
Structure
Data?1563862471
Synonyms
ValueSource
(2E,6Z)-2,6-NonadienalChEBI
(e,Z)-2,6-NonadienalChEBI
Cucumber aldehydeChEBI
Nona-2,6-dienalChEBI
trans-2,cis-6-NonadienalChEBI
Violet leaf aldehydeChEBI
(2E,6Z)-Nona-2,6-dien-1-alHMDB
(2E,6Z)-Nona-2,6-dienalHMDB
(2E,6Z)-NonadienalHMDB
(e)-2,(Z)-6-NonadienalHMDB
(e,Z)-Nona-2,6-dienalHMDB
2,6-(e,Z)-NonadienalHMDB
2-(trans)-6-(cis)-NonadienalHMDB
2-trans-6-cis-Nonadien-1-alHMDB
2-trans-6-cis-NonadienalHMDB
FEMA 3377HMDB
Nona-2(e),6(Z)-dienalHMDB
Nona-2,6(e,Z)-dienalHMDB
Nona-2-trans-6-cis-dienalHMDB
Nona-2t,6C-dienalHMDB
Nona-trans-2,cis-6-dienalHMDB
Nonadien-(2t.6c)-al-(1)HMDB
Nonadien-2(trans)-6-(cis)-alHMDB
T2,C6-NonadienalHMDB
trans,cis-2,6-Nonadien-1-alHMDB
trans,cis-2,6-NonadienalHMDB
trans-2-cis-6-NonadienalHMDB
Z)-2,6-NonadienalHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name(2E,6Z)-nona-2,6-dienal
Traditional Name(E,Z)-2,6-nonadienal
CAS Registry Number557-48-2
SMILES
CC\C=C/CC\C=C\C=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
InChI KeyHZYHMHHBBBSGHB-ODYTWBPASA-N
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.13ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability16.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9100000000-11eafaf48649fda71ba5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-5b68984796a69b656625JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9500000000-a06b0ff5cc696d2ad5c3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-fcce0a3da84424696cbcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-fd081e72d328181ddf67JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-4a10e15a630365ec4599JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-88b1eef5d11911d77490JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-92abc75329c237927996JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • 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
FoodDB IDFDB012040
KNApSAcK IDC00001317
Chemspider ID558840
KEGG Compound IDC08499
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643731
PDB IDNot Available
ChEBI ID7610
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .