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Showing Compound Ambronide (FDB015782)

Record Information
Version1.0
Creation date2010-04-08 22:12:03 UTC
Update date2015-07-20 23:22:02 UTC
Primary IDFDB015782
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAmbronide
DescriptionAmbronide belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Ambronide is a sweet, ambergris, and dry tasting compound. Based on a literature review very few articles have been published on Ambronide.
CAS Number6790-58-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]FuranHMDB
3a,6,6,9a-tetramethylperhydronaphtho[2,1-b]FuranHMDB
AmberlynHMDB
AmbroxHMDB, MeSH
AmbroxanHMDB
Bicyclofarnesyl epoxideHMDB
FEMA 3471HMDB
N-EpoxideHMDB
CetaloxMeSH, HMDB
3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furanmanual
3a,6,6,9a-Tetramethylperhydronaphtho[2,1-b]furanmanual
Ambronidedb_source
n-Epoxidedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP4.25ALOGPS
logP3.98ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.4 m³·mol⁻¹ChemAxon
Polarizability29.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H28O
IUPAC name3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan
InChI IdentifierInChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3
InChI KeyYPZUZOLGGMJZJO-UHFFFAOYSA-N
Isomeric SMILESCC12CCC3C(C)(C)CCCC3(C)C1CCO2
Average Molecular Weight236.3929
Monoisotopic Molecular Weight236.214015518
Classification
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.29%; H 11.94%; O 6.77%DFC
Melting PointMp 75-76°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -25 (c, 1 in CHCl3) (>99%ee)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAmbronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abc-1980000000-961f423746f16e1a8487Spectrum
Predicted GC-MSAmbronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-66e290a225001c3370dd2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4890000000-577b9c7413ce23d6ea902015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01c3-9210000000-09d649f017abd6551ef92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c1a07e4be64bd8b64bf82015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1090000000-fd46334f560f5bcbef9d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvr-3590000000-b9902237dac421473c9e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-48ed6ce5150f09d5abc82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-48ed6ce5150f09d5abc82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-3211ff002bde01694a682021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-005afc50d1e2d5e8dfd22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-4930000000-37b921c89ece8af994862021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-8f77859e80199997d61b2021-09-23View Spectrum
NMRNot Available
ChemSpider ID96437
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID107166
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36831
CRC / DFC (Dictionary of Food Compounds) IDJWJ65-G:KHT76-S
EAFUS ID3646
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1016071
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
ambergris
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
old paper
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
labdanum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference