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Record Information
Version3.6
Creation Date2012-09-11 19:36:41 UTC
Update Date2016-02-11 02:32:19 UTC
HMDB IDHMDB34708
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl 4,8-decadienoate
DescriptionMethyl 4,8-decadienoate is found in alcoholic beverages. Methyl 4,8-decadienoate is a constituent of essential oil of hops (Humulus lupulus). Methyl 4,8-decadienoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.
Structure
Thumb
Synonyms
ValueSource
(2-Hydroxyethyl)hydrazineHMDB
1-(2-Hydroxyethyl)hydrazineHMDB
2-HydrazineethanolHMDB
2-hydrazino-EthanolHMDB
2-HydrazinoethanolHMDB
2-Hydrazinoethyl alcoholHMDB
2-Hydrazinyl-ethanolHMDB
2-HydrazinylethanolHMDB
2-HydroxyethylhydrazineHMDB
2-Hydroxyethylhydrazine 97%HMDB
beta-Hydroxyethyl hydrazineHMDB
beta-HydroxyethylhydrazineHMDB
BOHHMDB
BrombloomHMDB
Ethanol, 2-hydrazinoHMDB
EthanolhydrazineHMDB
HEHHMDB
HydrazineethanolHMDB
HydrazinoethanolHMDB
HydroxyethylhydrazineHMDB
N-(2-Hydroxyethyl)hydrazineHMDB
OmafloraHMDB
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Namemethyl (4Z,8Z)-deca-4,8-dienoate
Traditional Namemethyl (4Z,8Z)-deca-4,8-dienoate
CAS Registry Number1191-03-3
SMILES
COC(=O)CC\C=C/CC\C=C/C
InChI Identifier
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3-,8-7-
InChI KeyInChIKey=ZYNYTTXGMNCKDP-KPDBFRNYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient
  • Waste products
Application
  • Nutrient
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
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 Solubility0.051 mg/mLALOGPS
logP3.59ALOGPS
logP3.01ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.48 m3·mol-1ChemAxon
Polarizability21.69 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00639
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB013243
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB34708
Metagene LinkHMDB34708
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI 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.