Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:33:43 UTC
Update Date2022-03-07 02:54:55 UTC
HMDB IDHMDB0036424
Secondary Accession Numbers
  • HMDB36424
Metabolite Identification
Common NameAllyl undecylenate
DescriptionAllyl undecylenate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Allyl undecylenate.
Structure
Data?1563862873
Synonyms
ValueSource
Allyl undecylenic acidGenerator
10-Undecenoic acid, 2-propen-1-yl esterHMDB
10-Undecenoic acid, 2-propenyl esterHMDB
10-Undecenoic acid, allyl esterHMDB
10-Undecenoic acid, allyl ester (8ci)HMDB
2-Propenyl 10-undecenoateHMDB
Allyl 10-undecenoateHMDB
Allyl undec-10-enoateHMDB
Allyl 10-undecenotic acidGenerator
Chemical FormulaC14H24O2
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
IUPAC Nameprop-2-en-1-yl undec-10-enoate
Traditional Nameprop-2-en-1-yl undec-10-enoate
CAS Registry Number7493-76-7
SMILES
C=CCCCCCCCCC(=O)OCC=C
InChI Identifier
InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-14(15)16-13-4-2/h3-4H,1-2,5-13H2
InChI KeyVJOZUTGJXVDWDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point180.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility0.65 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.267 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP4.83ALOGPS
logP4.61ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.05 m³·mol⁻¹ChemAxon
Polarizability28.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.63631661259
DarkChem[M-H]-157.21131661259
DeepCCS[M+H]+157.51630932474
DeepCCS[M-H]-153.71930932474
DeepCCS[M-2H]-191.39930932474
DeepCCS[M+Na]+166.97830932474
AllCCS[M+H]+160.332859911
AllCCS[M+H-H2O]+156.932859911
AllCCS[M+NH4]+163.532859911
AllCCS[M+Na]+164.432859911
AllCCS[M-H]-160.232859911
AllCCS[M+Na-2H]-161.432859911
AllCCS[M+HCOO]-162.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allyl undecylenateC=CCCCCCCCCC(=O)OCC=C1923.7Standard polar33892256
Allyl undecylenateC=CCCCCCCCCC(=O)OCC=C1499.7Standard non polar33892256
Allyl undecylenateC=CCCCCCCCCC(=O)OCC=C1580.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allyl undecylenate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9500000000-4e122df6c50610ae913a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl undecylenate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 10V, Positive-QTOFsplash10-004i-1690000000-43991dccada3ee99da632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 20V, Positive-QTOFsplash10-0693-9820000000-9bcea53aa5401d2042bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 40V, Positive-QTOFsplash10-0006-9100000000-d88f0c1967b7761daa042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 10V, Negative-QTOFsplash10-00xr-1980000000-708c38315d05eff72fd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 20V, Negative-QTOFsplash10-00lr-2910000000-0c954d1138bfe10abc1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 40V, Negative-QTOFsplash10-05n3-9600000000-96be237df4a2c2d013a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 10V, Positive-QTOFsplash10-00ps-9410000000-4597dd1f010613c496c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 20V, Positive-QTOFsplash10-0a4l-9200000000-adbd9c5ecdf06f16ddf82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 40V, Positive-QTOFsplash10-052f-9000000000-4288d88747f25ecdb4be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 10V, Negative-QTOFsplash10-00di-0490000000-8fec445624cab05c961f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 20V, Negative-QTOFsplash10-00di-4970000000-f017de6f0c5525eb5d542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl undecylenate 40V, Negative-QTOFsplash10-0059-3900000000-303e79504ad51c5b01262021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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
FooDB IDFDB015309
KNApSAcK IDNot Available
Chemspider ID55340
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61412
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003051
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.