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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:33:22 UTC
Update Date2022-03-07 02:54:55 UTC
HMDB IDHMDB0036418
Secondary Accession Numbers
  • HMDB36418
Metabolite Identification
Common Name(-)-Aromadendrene
Description(-)-Aromadendrene belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Based on a literature review a significant number of articles have been published on (-)-Aromadendrene.
Structure
Data?1563862872
Synonyms
ValueSource
(-)-10(14)-AromadendreneHMDB
b-DiploalbiceneHMDB
beta-DiploalbiceneHMDB
AromadendreneMeSH
Chemical FormulaC15H24
Average Molecular Weight204.357
Monoisotopic Molecular Weight204.187800773
IUPAC Name1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene
Traditional Name1,1,2-trimethyl-5-methylidene-octahydro-1aH-cyclopropa[e]azulene
CAS Registry Number14682-34-9
SMILES
CC1CCC2C1C1C(CCC2=C)C1(C)C
InChI Identifier
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3
InChI KeyITYNGVSTWVVPIC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct Parent5,10-cycloaromadendrane sesquiterpenoids
Alternative Parents
Substituents
  • 5,10-cycloaromadendrane sesquiterpenoid
  • Guaiane sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point121.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0.071 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.427 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP3.7ALOGPS
logP4.15ChemAxon
logS-4.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity64.7 m³·mol⁻¹ChemAxon
Polarizability25.93 ųChemAxon
Number of Rings3ChemAxon
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]+150.18831661259
DarkChem[M-H]-145.0731661259
DeepCCS[M+H]+153.37630932474
DeepCCS[M-H]-151.01830932474
DeepCCS[M-2H]-185.23830932474
DeepCCS[M+Na]+159.91630932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.732859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-157.932859911
AllCCS[M+Na-2H]-158.232859911
AllCCS[M+HCOO]-158.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-AromadendreneCC1CCC2C1C1C(CCC2=C)C1(C)C1727.0Standard polar33892256
(-)-AromadendreneCC1CCC2C1C1C(CCC2=C)C1(C)C1458.8Standard non polar33892256
(-)-AromadendreneCC1CCC2C1C1C(CCC2=C)C1(C)C1432.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Aromadendrene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ti-2900000000-0ebab3ef8544404000bb2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Aromadendrene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9700000000-52c075cc18f6cd713d622015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 10V, Positive-QTOFsplash10-0a4i-0190000000-63576226a37154cef8c12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 20V, Positive-QTOFsplash10-0a4i-3890000000-1a3c18859bbff00e82fa2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 40V, Positive-QTOFsplash10-0w4r-7900000000-f96b12b77a7dcad9077d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 10V, Positive-QTOFsplash10-0a4i-0190000000-63576226a37154cef8c12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 20V, Positive-QTOFsplash10-0a4i-3890000000-1a3c18859bbff00e82fa2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 40V, Positive-QTOFsplash10-0w4r-7900000000-f96b12b77a7dcad9077d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 10V, Positive-QTOFsplash10-0a4i-0190000000-63576226a37154cef8c12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 20V, Positive-QTOFsplash10-0a4i-3890000000-1a3c18859bbff00e82fa2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 40V, Positive-QTOFsplash10-0w4r-7900000000-f96b12b77a7dcad9077d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 10V, Negative-QTOFsplash10-0udi-0090000000-fb271c31667a1aeededf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 20V, Negative-QTOFsplash10-0udi-0190000000-55d86c66edb00426a77b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 40V, Negative-QTOFsplash10-009i-3900000000-53679bf2ea7bc8eb7cc32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 10V, Negative-QTOFsplash10-0udi-0090000000-fb271c31667a1aeededf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 20V, Negative-QTOFsplash10-0udi-0190000000-55d86c66edb00426a77b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 40V, Negative-QTOFsplash10-009i-3900000000-53679bf2ea7bc8eb7cc32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 10V, Negative-QTOFsplash10-0udi-0090000000-fb271c31667a1aeededf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 20V, Negative-QTOFsplash10-0udi-0190000000-55d86c66edb00426a77b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 40V, Negative-QTOFsplash10-009i-3900000000-53679bf2ea7bc8eb7cc32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 20V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 40V, Negative-QTOFsplash10-0udi-0190000000-b2810032470d15a1ce142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 10V, Positive-QTOFsplash10-0a59-6690000000-eb0acfeb143e149ddf6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 20V, Positive-QTOFsplash10-05gi-8900000000-f29fdb864f4d91a673d32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Aromadendrene 40V, Positive-QTOFsplash10-0690-9400000000-1106281bf7bca75721e62021-09-23Wishart 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 IDFDB015302
KNApSAcK IDC00021229
Chemspider ID82490
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91354
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011191
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.