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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:36:41 UTC
Update Date2022-03-07 02:54:56 UTC
HMDB IDHMDB0036470
Secondary Accession Numbers
  • HMDB36470
Metabolite Identification
Common Name1,4-Dimethyl-7-ethylazulene
Description1,4-Dimethyl-7-ethylazulene belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Thus, 1,4-dimethyl-7-ethylazulene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on 1,4-Dimethyl-7-ethylazulene.
Structure
Data?1563862880
Synonyms
ValueSource
1,4-Dimethyl-7-ethyl-azuleneHMDB
7-Ethyl-1,4-dimethyl-azuleneHMDB, MeSH
7-Ethyl-1,4-dimethylazuleneHMDB, MeSH
CamazuleneHMDB
ChamazulenHMDB
ChamazuleneHMDB
DimethulenHMDB
DimethuleneHMDB
DimethwlenHMDB
LindazuleneHMDB
Chemical FormulaC14H16
Average Molecular Weight184.2768
Monoisotopic Molecular Weight184.125200512
IUPAC Name7-ethyl-1,4-dimethylazulene
Traditional Namechamazulene
CAS Registry Number529-05-5
SMILES
CCC1=CC2=C(C)C=CC2=C(C)C=C1
InChI Identifier
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
InChI KeyGXGJIOMUZAGVEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGuaianes
Alternative Parents
Substituents
  • Guaiane sesquiterpenoid
  • Azulene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point159.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility0.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.510The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP4.8ALOGPS
logP4.95ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.23 m³·mol⁻¹ChemAxon
Polarizability23.05 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]+142.52431661259
DarkChem[M-H]-143.76431661259
DeepCCS[M+H]+147.69830932474
DeepCCS[M-H]-145.3430932474
DeepCCS[M-2H]-179.96730932474
DeepCCS[M+Na]+154.58630932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+140.732859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-144.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-Dimethyl-7-ethylazuleneCCC1=CC2=C(C)C=CC2=C(C)C=C12371.6Standard polar33892256
1,4-Dimethyl-7-ethylazuleneCCC1=CC2=C(C)C=CC2=C(C)C=C11686.6Standard non polar33892256
1,4-Dimethyl-7-ethylazuleneCCC1=CC2=C(C)C=CC2=C(C)C=C11740.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dimethyl-7-ethylazulene GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-0900000000-a84a258af31596a815772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dimethyl-7-ethylazulene 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 - 1,4-Dimethyl-7-ethylazulene 10V, Positive-QTOFsplash10-000i-0900000000-7518bd218b995070245f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 20V, Positive-QTOFsplash10-000i-0900000000-67d2c159c3c310f24d882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 40V, Positive-QTOFsplash10-0ldi-2900000000-49f99a41705676dc1e3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 10V, Negative-QTOFsplash10-001i-0900000000-5752bf0038b6a3004fa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 20V, Negative-QTOFsplash10-001i-0900000000-cc6561ad64c9f412215b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 40V, Negative-QTOFsplash10-067i-1900000000-ba52fa3a928829bf06632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 10V, Positive-QTOFsplash10-000i-0900000000-5e1dfa114ecaef4d4d9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 20V, Positive-QTOFsplash10-000i-0900000000-1fa8b55a5624510ee1b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 40V, Positive-QTOFsplash10-0059-2900000000-8b35817ea24a60ead46c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 10V, Negative-QTOFsplash10-001i-0900000000-254dc39d37869a0771b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 20V, Negative-QTOFsplash10-053r-0900000000-8d31cecf0e3e859611162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethyl-7-ethylazulene 40V, Negative-QTOFsplash10-066r-0900000000-0c28bb2b83247a5770ec2021-09-23Wishart 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 IDFDB015363
KNApSAcK IDC00003114
Chemspider ID10268
KEGG Compound IDC09633
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10719
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015081
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.