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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:36:41 UTC
Update Date2017-12-07 03:34:13 UTC
HMDB IDHMDB0034708
Secondary Accession Numbers
  • HMDB34708
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)
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 KeyZYNYTTXGMNCKDP-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
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

  Cell and elements:

Source:

  Biological:

    Animal:

Route of exposure:

  Enteral:

Role

Biological role:

Industrial application:

Process

Naturally occurring process:

  Biological process:

    Cellular process:

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 g/LALOGPS
logP3.59ALOGPS
logP3.01ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.48 m³·mol⁻¹ChemAxon
Polarizability21.69 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9500000000-3ed3a22c400c11076875View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0900000000-59d10503aacded71fa68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kai-5900000000-adf2954726d74ac37f78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9100000000-f237bfcf6be1547527f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-701e6fccfe65ae5b2664View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-1900000000-bc7097cffead3c31fb00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9300000000-746da06d81076ebbe7b5View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      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
      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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
      2. 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 ]
      3. 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 ]
      4. 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 ]
      5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
      6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.