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
Version3.6
Creation Date2012-09-11 21:48:39 UTC
Update Date2016-02-11 02:44:28 UTC
HMDB IDHMDB36648
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Isopropyl-1,4-dimethylazulene
Description7-Isopropyl-1,4-dimethylazulene is found in fats and oils. 7-Isopropyl-1,4-dimethylazulene is obtained from essential oils, e.g. chamomile oil.
Structure
Thumb
Synonyms
ValueSource
1,4-Dimethyl-7-(1-methylethyl)azuleneChEBI
1,4-Dimethyl-7-isopropylazuleneChEBI
3,8-Dimethyl-5-(2-propyl)azuleneChEBI
7-Isopropyl-1,4-dimethylazuleneChEBI
1, 4-Dimethyl-7-isopropylazuleneHMDB
1,3,5,7,9-GuaiapentaeneHMDB
1,4-Dimethyl-7-(1-methyl)-azulene (azulon)HMDB
1,4-Dimethyl-7-(1-methylethyl)-azuleneHMDB
1,4-Dimethyl-7-(1-methylethyl)azulene, 9ciHMDB
1,4-Dimethyl-7-(propan-2-yl)azuleneHMDB
1,4-Dimethyl-7-isopropyl-azuleneHMDB
7-Isopropyl- 1,4-dimethylazuleneHMDB
7-Isopropyl-1,4-dimethyl-azuleneHMDB
AZ-8 berisHMDB
Azulen-berisHMDB
Azulene, 7-isopropyl-1,4-dimethyl- (8ci)HMDB
AzulolHMDB
AzulonHMDB
AzunolHMDB
CuteazulHMDB
EucazulenHMDB
EucazuleneHMDB
GuajazuleneHMDB
GuiazuleneHMDB
GurjunazulenHMDB
HepatoprotectantHMDB
KessazulenHMDB
KessazuleneHMDB
PurazulenHMDB
S-GuaiazuleneHMDB
SilazulonHMDB
UroazulenHMDB
VaumiganHMDB
VetivazulenHMDB
Chemical FormulaC15H18
Average Molecular Weight198.3034
Monoisotopic Molecular Weight198.140850576
IUPAC Name1,4-dimethyl-7-(propan-2-yl)azulene
Traditional Nameazulon
CAS Registry Number489-84-9
SMILES
CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1
InChI Identifier
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
InChI KeyInChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Polycyclic hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient
Application
  • Nutrient
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point31.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.000664 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 mg/mLALOGPS
logP4.99ALOGPS
logP5.23ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.78 m3·mol-1ChemAxon
Polarizability25.03 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB015573
KNApSAcK IDC00003138
Chemspider ID3395
KEGG Compound IDC09675
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB36648
Metagene LinkHMDB36648
METLIN IDNot Available
PubChem Compound3515
PDB IDNot Available
ChEBI ID5550
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.