Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:12:06 UTC
Update Date2021-10-13 06:47:14 UTC
HMDB IDHMDB0035250
Secondary Accession Numbers
  • HMDB35250
Metabolite Identification
Common NameMyrtenal
DescriptionMyrtenal belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, myrtenal is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Myrtenal.
Structure
Data?1563862688
Synonyms
ValueSource
2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-eneHMDB
6,6-Dimethyl-bicyclo[3,1,1]hept-2-ene-2-carboxaldehydeHMDB
FEMA 3395HMDB
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
Traditional Namemyrtenal
CAS Registry Number23727-16-4
SMILES
CC1(C)C2CC1C(C=O)=CC2
InChI Identifier
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3
InChI KeyKMRMUZKLFIEVAO-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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point215.74 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility215.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.98Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.9 g/LALOGPS
logP10(3.03) g/LALOGPS
logP10(1.83) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.51 m³·mol⁻¹ChemAxon
Polarizability17.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.92631661259
DarkChem[M-H]-128.85131661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Myrtenal EI-B (Non-derivatized)splash10-0a6r-9400000000-fcdf2367f56405b756482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Myrtenal EI-B (Non-derivatized)splash10-0a6r-9400000000-fcdf2367f56405b756482018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myrtenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-1900000000-1efaea4ad014a1a8658c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myrtenal 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 - Myrtenal 10V, Positive-QTOFsplash10-0udi-0900000000-f8b7cead0315c5b0e0b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 20V, Positive-QTOFsplash10-0udi-0900000000-c7ce0ee7f5dc93cdc7ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 40V, Positive-QTOFsplash10-0089-0900000000-672b89fb148634deb02d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 10V, Negative-QTOFsplash10-0002-0900000000-8facbeee2858a36938bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 20V, Negative-QTOFsplash10-0002-0900000000-937ca6a36b36e08388bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 40V, Negative-QTOFsplash10-014j-0900000000-c92ddd1ec0f7936877982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 10V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 20V, Negative-QTOFsplash10-00di-0900000000-c58bc2ed806b3575455b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 40V, Negative-QTOFsplash10-000t-0900000000-c2d1f55e6b5c34245b9e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 10V, Positive-QTOFsplash10-0udi-0900000000-cd35f8adfe058d5879a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 20V, Positive-QTOFsplash10-0udi-0900000000-4f387f766a189fc5871b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrtenal 40V, Positive-QTOFsplash10-0aor-0900000000-b5b90c54b405f2f43b512021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB013910
KNApSAcK IDC00030803
Chemspider ID55078
KEGG Compound IDC11939
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61130
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452341
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.