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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:00:34 UTC
Update Date2022-03-07 02:55:05 UTC
HMDB IDHMDB0036831
Secondary Accession Numbers
  • HMDB36831
Metabolite Identification
Common 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.
Structure
Data?1563862934
Synonyms
ValueSource
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
Chemical FormulaC16H28O
Average Molecular Weight236.3929
Monoisotopic Molecular Weight236.214015518
IUPAC Name3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan
Traditional Nameambroxan
CAS Registry Number6790-58-5
SMILES
CC12CCC3C(C)(C)CCCC3(C)C1CCO2
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point75 - 76 °CNot Available
Boiling Point120.00 to 121.00 °C. @ 1.40 mm HgThe Good Scents Company Information System
Water Solubility2.44 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.411 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.85431661259
DarkChem[M-H]-149.66931661259
DeepCCS[M-2H]-190.38630932474
DeepCCS[M+Na]+165.71730932474
AllCCS[M+H]+156.432859911
AllCCS[M+H-H2O]+152.832859911
AllCCS[M+NH4]+159.832859911
AllCCS[M+Na]+160.832859911
AllCCS[M-H]-166.232859911
AllCCS[M+Na-2H]-166.632859911
AllCCS[M+HCOO]-167.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmbronideCC12CCC3C(C)(C)CCCC3(C)C1CCO22188.9Standard polar33892256
AmbronideCC12CCC3C(C)(C)CCCC3(C)C1CCO21695.4Standard non polar33892256
AmbronideCC12CCC3C(C)(C)CCCC3(C)C1CCO21755.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ambronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abc-1980000000-961f423746f16e1a84872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ambronide 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 - Ambronide 10V, Positive-QTOFsplash10-000i-0190000000-66e290a225001c3370dd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 20V, Positive-QTOFsplash10-000i-4890000000-577b9c7413ce23d6ea902015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 40V, Positive-QTOFsplash10-01c3-9210000000-09d649f017abd6551ef92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 10V, Negative-QTOFsplash10-000i-0090000000-c1a07e4be64bd8b64bf82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 20V, Negative-QTOFsplash10-000i-1090000000-fd46334f560f5bcbef9d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 40V, Negative-QTOFsplash10-0pvr-3590000000-b9902237dac421473c9e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 10V, Negative-QTOFsplash10-000i-0090000000-48ed6ce5150f09d5abc82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 20V, Negative-QTOFsplash10-000i-0090000000-48ed6ce5150f09d5abc82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 40V, Negative-QTOFsplash10-000i-0090000000-3211ff002bde01694a682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 10V, Positive-QTOFsplash10-000i-0090000000-005afc50d1e2d5e8dfd22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 20V, Positive-QTOFsplash10-00e9-4930000000-37b921c89ece8af994862021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ambronide 40V, Positive-QTOFsplash10-001i-9100000000-8f77859e80199997d61b2021-09-23Wishart 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 IDFDB015782
KNApSAcK IDC00048319
Chemspider ID96437
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107166
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1016071
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.. .