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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:58 UTC
Update Date2021-09-14 15:47:23 UTC
HMDB IDHMDB0032470
Secondary Accession Numbers
  • HMDB32470
Metabolite Identification
Common NamePhytyl acetate
DescriptionPhytyl acetate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a significant number of articles have been published on Phytyl acetate.
Structure
Data?1563862267
Synonyms
ValueSource
Phytyl acetic acidGenerator
(2E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetateHMDB
(e)-Phytyl acetateHMDB
(R-(R*,r*-(e)))-3,7,11,15-tetramethylhexadec-2-enyl acetateHMDB
3,7,11,15-Tetramethyl-acetate(2E)-2-hexadecen-1-olHMDB
Acetic acid 3,7,11,15-tetramethyl-hexadec-2-enyl esterHMDB
(2E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetic acidGenerator
Chemical FormulaC22H42O2
Average Molecular Weight338.5677
Monoisotopic Molecular Weight338.318480588
IUPAC Name(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate
Traditional Name(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate
CAS Registry Number10236-16-5
SMILES
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O
InChI Identifier
InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+
InChI KeyJIGCTXHIECXYRJ-LTGZKZEYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Fatty alcohol 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
Disposition

Biological location

Source

Route of exposure

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 Solubility4.0e-05 g/LALOGPS
logP10(8.22) g/LALOGPS
logP10(7.48) g/LChemAxon
logS10(-6.9) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity105.39 m³·mol⁻¹ChemAxon
Polarizability44.7 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]+187.71631661259
DarkChem[M-H]-182.85831661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phytyl acetateCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O2466.1Standard polar33892256
Phytyl acetateCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O2089.6Standard non polar33892256
Phytyl acetateCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O2237.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phytyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9782000000-b30e1cd0458c7ebcac8a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phytyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phytyl acetate 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 - Phytyl acetate 10V, Positive-QTOFsplash10-000i-2196000000-69003e58fd8c4e2d23b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 20V, Positive-QTOFsplash10-004i-4690000000-6c27bed77e3bc54c0d9f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 40V, Positive-QTOFsplash10-0a4i-9620000000-a7847438431ee21feb262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 10V, Negative-QTOFsplash10-000i-6039000000-f47b0109e790ab6224242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 20V, Negative-QTOFsplash10-0a4i-9021000000-63bb158d3b31cbd0260c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 40V, Negative-QTOFsplash10-0a4i-9030000000-b50298a4a237611678382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 10V, Positive-QTOFsplash10-00bi-2395000000-654cb8718922ba561a2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 20V, Positive-QTOFsplash10-0zi9-5930000000-697e6b1ef2b00e5f83352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 40V, Positive-QTOFsplash10-0api-9100000000-9c07c4dd5091e80a21c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 10V, Negative-QTOFsplash10-0a4i-9003000000-1b397fcfb6056c25bfb22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-995316cfd01233c462442021-09-23Wishart 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 IDFDB010077
KNApSAcK IDC00053682
Chemspider ID4933940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428538
PDB IDNot Available
ChEBI IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.