Showing Compound Ambronide (FDB015782)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:03 UTC

Update date

2015-07-20 23:22:02 UTC

Primary ID

FDB015782

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ambronide

Description

Ambronide 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 Number

6790-58-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]Furan	HMDB
3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furan	manual
3a,6,6,9a-tetramethylperhydronaphtho[2,1-b]Furan	HMDB
3a,6,6,9a-Tetramethylperhydronaphtho[2,1-b]furan	manual
Amberlyn	HMDB
Ambronide	db_source
Ambrox	HMDB, MeSH
Ambroxan	HMDB
Bicyclofarnesyl epoxide	HMDB
Cetalox	MeSH, HMDB

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.98	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	71.4 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H28O

IUPAC name

3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan

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 Key

YPZUZOLGGMJZJO-UHFFFAOYSA-N

Isomeric SMILES

CC12CCC3C(C)(C)CCCC3(C)C1CCO2

Average Molecular Weight

236.3929

Monoisotopic Molecular Weight

236.214015518

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tetrahydrofuran
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 81.29%; H 11.94%; O 6.77%	DFC
Melting Point	Mp 75-76°	DFC
Optical Rotation	[a]D -25 (c, 1 in CHCl3) (>99%ee)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ambronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0abc-1980000000-961f423746f16e1a8487	Spectrum
Predicted GC-MS	Ambronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-66e290a225001c3370dd	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4890000000-577b9c7413ce23d6ea90	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01c3-9210000000-09d649f017abd6551ef9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-c1a07e4be64bd8b64bf8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1090000000-fd46334f560f5bcbef9d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pvr-3590000000-b9902237dac421473c9e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-48ed6ce5150f09d5abc8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-48ed6ce5150f09d5abc8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-3211ff002bde01694a68	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-005afc50d1e2d5e8dfd2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00e9-4930000000-37b921c89ece8af99486	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9100000000-8f77859e80199997d61b	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

96437

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

107166

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36831

CRC / DFC (Dictionary of Food Compounds) ID

JWJ65-G:KHT76-S

EAFUS ID

3646

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1016071

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
ambergris	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
labdanum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
old paper	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.