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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:04:14 UTC
Update Date2023-02-21 17:24:37 UTC
HMDB IDHMDB0035126
Secondary Accession Numbers
  • HMDB35126
Metabolite Identification
Common Name(±)-Myrtenyl acetate
Description(±)-Myrtenyl acetate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on (±)-Myrtenyl acetate.
Structure
Data?1677000277
Synonyms
ValueSource
(±)-myrtenyl acetic acidGenerator
Myrtenyl acetateHMDB
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetic acidGenerator
(-)-Myrtenyl acetic acidGenerator
Chemical FormulaC12H18O2
Average Molecular Weight194.2701
Monoisotopic Molecular Weight194.13067982
IUPAC Name{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate
Traditional Name{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1=CCC2CC1C2(C)C
InChI Identifier
InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3
InChI KeyBKATZVAUANSCKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.26 g/LALOGPS
logP3.39ALOGPS
logP1.96ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.65 m³·mol⁻¹ChemAxon
Polarizability22.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.6831661259
DarkChem[M-H]-142.44531661259
DeepCCS[M+H]+142.51730932474
DeepCCS[M-H]-140.12230932474
DeepCCS[M-2H]-175.25330932474
DeepCCS[M+Na]+149.72630932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.532859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+148.132859911
AllCCS[M-H]-148.932859911
AllCCS[M+Na-2H]-149.532859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-Myrtenyl acetateCC(=O)OCC1=CCC2CC1C2(C)C1760.3Standard polar33892256
(??)-Myrtenyl acetateCC(=O)OCC1=CCC2CC1C2(C)C1364.7Standard non polar33892256
(??)-Myrtenyl acetateCC(=O)OCC1=CCC2CC1C2(C)C1375.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Myrtenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-5900000000-13a5251c9e74dd8208c62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Myrtenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-Myrtenyl 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 - (±)-Myrtenyl acetate 10V, Positive-QTOFsplash10-000b-0900000000-11f521dc169469aaedbc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 20V, Positive-QTOFsplash10-000i-0900000000-1b1e0c6786826ac3bcef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 40V, Positive-QTOFsplash10-00kr-0900000000-b939297d5685fea360732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 10V, Negative-QTOFsplash10-0006-3900000000-a903561b383704413d0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 20V, Negative-QTOFsplash10-052f-9800000000-014091630a23584a774c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 40V, Negative-QTOFsplash10-05mo-9800000000-acd54bc6e23a7c15c0262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 10V, Positive-QTOFsplash10-000i-0900000000-625cb9f8b30a17f2ad5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 20V, Positive-QTOFsplash10-0072-0900000000-dd9a31db90372ae896752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 40V, Positive-QTOFsplash10-014i-0900000000-6944e572a4257f9a5a882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 10V, Negative-QTOFsplash10-0kal-1900000000-1fcd1f0c7fa2abc8643c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-0aa5e35c47e8c6ff2ba02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-Myrtenyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-995316cfd01233c462442021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB013761
KNApSAcK IDNot Available
Chemspider ID55202
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61262
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. (). 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.