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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:48:22 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034031
Secondary Accession Numbers
  • HMDB34031
Metabolite Identification
Common Name3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate
Description3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively. Based on a literature review a small amount of articles have been published on 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate.
Structure
Thumb
Synonyms
ValueSource
3-(2-Heptenyloxy)-2-hydroxypropyl undecanoic acidGenerator
3-[(2E)-Hept-2-en-1-yloxy]-2-hydroxypropyl undecanoic acidHMDB
Chemical FormulaC21H40O4
Average Molecular Weight356.5399
Monoisotopic Molecular Weight356.292659768
IUPAC Name3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate
Traditional Name3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC
InChI Identifier
InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13+
InChI KeyAQZFORIMCWMRNP-FYWRMAATSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1-alkyl,3-acylglycerols
Alternative Parents
Substituents
  • 1-alkyl,3-acylglycerol
  • Fatty acid ester
  • Glycerol ether
  • Fatty acyl
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00054 g/LALOGPS
logP6.12ALOGPS
logP5.95ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.66ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity104.49 m³·mol⁻¹ChemAxon
Polarizability45.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+190.55731661259
DarkChem[M-H]-189.82831661259
DeepCCS[M+H]+190.69130932474
DeepCCS[M-H]-188.18130932474
DeepCCS[M-2H]-221.34330932474
DeepCCS[M+Na]+197.03430932474
AllCCS[M+H]+197.332859911
AllCCS[M+H-H2O]+195.232859911
AllCCS[M+NH4]+199.332859911
AllCCS[M+Na]+199.932859911
AllCCS[M-H]-190.832859911
AllCCS[M+Na-2H]-192.632859911
AllCCS[M+HCOO]-194.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(2-Heptenyloxy)-2-hydroxypropyl undecanoateCCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC2824.5Standard polar33892256
3-(2-Heptenyloxy)-2-hydroxypropyl undecanoateCCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC2409.4Standard non polar33892256
3-(2-Heptenyloxy)-2-hydroxypropyl undecanoateCCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC2527.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate,1TMS,isomer #1CCCC/C=C/COCC(COC(=O)CCCCCCCCCC)O[Si](C)(C)C2535.0Semi standard non polar33892256
3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate,1TBDMS,isomer #1CCCC/C=C/COCC(COC(=O)CCCCCCCCCC)O[Si](C)(C)C(C)(C)C2782.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ov-4941000000-942887ac661ead652c882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate GC-MS (1 TMS) - 70eV, Positivesplash10-002o-9522000000-90c3c564e0658fcfccbf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 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 - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 10V, Positive-QTOFsplash10-0ab9-0906000000-c3b8148471a59e10ae9e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 20V, Positive-QTOFsplash10-00xs-5901000000-04870de2144c475b22772016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 40V, Positive-QTOFsplash10-00xv-9500000000-312d292379ef15a0eb442016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 10V, Negative-QTOFsplash10-05n0-0903000000-4fcec63c2790d503ebf72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 20V, Negative-QTOFsplash10-00kr-1900000000-304ef10a37b364303e982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 40V, Negative-QTOFsplash10-07bu-6900000000-9255428d62a3d81e9b492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 10V, Positive-QTOFsplash10-0a4l-2498000000-2fce82008613bd6df3b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 20V, Positive-QTOFsplash10-0a4m-9843000000-7a3803c8157c96b532712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 40V, Positive-QTOFsplash10-0a4m-9000000000-276af56f51e15cf2440c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 10V, Negative-QTOFsplash10-0a4i-4869000000-f938e0cb5dcff803e72b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 20V, Negative-QTOFsplash10-08fr-5912000000-2c2affa1c55345558d882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 40V, Negative-QTOFsplash10-000i-1900000000-39ad686bf77f693a714c2021-09-22Wishart 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 IDFDB012270
KNApSAcK IDNot Available
Chemspider ID35013688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101942511
PDB IDNot Available
ChEBI ID175593
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.