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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:56:33 UTC
Update Date2022-03-07 02:55:03 UTC
HMDB IDHMDB0036768
Secondary Accession Numbers
  • HMDB36768
Metabolite Identification
Common NameFuranodienone
DescriptionFuranodienone belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Based on a literature review a small amount of articles have been published on Furanodienone.
Structure
Data?1563862923
Synonyms
ValueSource
FuranodienonHMDB
FuranodienoneMeSH
Chemical FormulaC15H18O2
Average Molecular Weight230.3022
Monoisotopic Molecular Weight230.13067982
IUPAC Name3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan-4-one
Traditional Name3,6,10-trimethyl-7H,8H,11H-cyclodeca[b]furan-4-one
CAS Registry Number24268-41-5
SMILES
CC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C2
InChI Identifier
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+
InChI KeyXVOHELPNOXGRBQ-IKVLVDHLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGermacrane sesquiterpenoids
Alternative Parents
Substituents
  • Germacrane sesquiterpenoid
  • Aryl ketone
  • Heteroaromatic compound
  • Furan
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point89.5 - 90.5 °CNot Available
Boiling Point363.00 to 364.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.66 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.654 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP3.3ALOGPS
logP3.6ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.47ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.09 m³·mol⁻¹ChemAxon
Polarizability25.84 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
DeepCCS[M+H]+158.95430932474
DeepCCS[M-H]-156.59630932474
DeepCCS[M-2H]-189.58230932474
DeepCCS[M+Na]+165.04730932474
AllCCS[M+H]+150.932859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+154.732859911
AllCCS[M+Na]+155.832859911
AllCCS[M-H]-157.732859911
AllCCS[M+Na-2H]-157.632859911
AllCCS[M+HCOO]-157.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FuranodienoneCC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C22295.9Standard polar33892256
FuranodienoneCC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C21786.3Standard non polar33892256
FuranodienoneCC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C21786.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Furanodienone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-3190000000-13c1106ed197a2262e842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furanodienone 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 - Furanodienone 10V, Positive-QTOFsplash10-001i-0090000000-01cc720383274b2e00a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 20V, Positive-QTOFsplash10-001i-3490000000-f835830ef6b1e29ab2cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 40V, Positive-QTOFsplash10-0gb9-9210000000-ae3911b8629d2da5ec622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 10V, Negative-QTOFsplash10-004i-0090000000-a64df2d16fe1039157e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 20V, Negative-QTOFsplash10-004i-0190000000-f2a711f0c253afff07ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 40V, Negative-QTOFsplash10-00l7-8920000000-c386763adbd7c7a9f3e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 10V, Negative-QTOFsplash10-004i-0090000000-fb2ff0c6ce4213f1f3762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 20V, Negative-QTOFsplash10-004i-0090000000-e85521d73388817ee0f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 40V, Negative-QTOFsplash10-03di-0190000000-53eb672adafb8b2046352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 10V, Positive-QTOFsplash10-001i-0090000000-548b4588a353a974dbcd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 20V, Positive-QTOFsplash10-001i-0090000000-04a75430f00819ff8a9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 40V, Positive-QTOFsplash10-072a-0930000000-92b5cb7c85d2146580462021-09-22Wishart 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 IDFDB015710
KNApSAcK IDC00012353
Chemspider ID4476294
KEGG Compound IDC16960
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5317425
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119121
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.