Showing Compound gamma-Eudesmol (FDB020791)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:16 UTC

Update date

2019-11-26 03:19:27 UTC

Primary ID

FDB020791

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

gamma-Eudesmol

Description

Gamma-eudesmol, also known as γ-eudesmol, is a member of the class of compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids are sesquiterpenoids with a structure based on the eudesmane skeleton. Gamma-eudesmol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Gamma-eudesmol is a sweet and waxy tasting compound and can be found in a number of food items such as rosemary, ginkgo nuts, mango, and common thyme, which makes gamma-eudesmol a potential biomarker for the consumption of these food products.

CAS Number

1209-71-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.082 g/L	ALOGPS
logP	4.55	ALOGPS
logP	3.43	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.35	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.17 m³·mol⁻¹	ChemAxon
Polarizability	27.61 Å³	ChemAxon
Number of Rings	2	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

C15H26O

IUPAC name

2-(4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol

InChI Identifier

InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3

InChI Key

WMOPMQRJLLIEJV-UHFFFAOYSA-N

Isomeric SMILES

CC1=C2CC(CCC2(C)CCC1)C(C)(C)O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

Classification

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-11433 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.1 83-86°	DFC
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 81.02%; H 11.78%; O 7.19%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D +66.7 (neat)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-074i-0970000000-cce91b87da4a67f37aed	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-4950000000-63861422343ea0042e16	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9400000000-d0b907e53a3f4f6bf47f	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-1f14e0b4d6044a2c9a5a	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-53569f104e9696751c14	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0190000000-bc96e560dd7b9fcd7397	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C17124

Pubchem Compound ID

6432005

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

KXP70-A:NBG17-F

EAFUS ID

Not Available

Dr. Duke ID

EUDESMOL|GAMMA-EUDESMOL

BIGG ID

Not Available

KNApSAcK ID

C00000165

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

1209-71-8

GoodScent ID

rw1104361

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

Common thyme	Expected but not quantified	Not Available	DUKE
Ginger	5.850 - 5.850 mg/100 g	5.850 mg/100 g	DUKE
Ginkgo nuts	Expected but not quantified	Not Available	DUKE
Mango	Expected but not quantified	Not Available	KNAPSACK
Pineapple	Expected but not quantified	Not Available	DUKE
Rosemary	1.950 - 1.950 mg/100 g	1.950 mg/100 g	DUKE
Wild celery	Expected but not quantified	Not Available	DUKE

Showing 1 to 7 of 7 entries

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
sweet	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wax	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.