Showing Compound Eudesmic acid (FDB012013)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:57 UTC

Update date

2019-11-26 03:05:58 UTC

Primary ID

FDB012013

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Eudesmic acid

Description

Eudesmic acid, also known as trimethylgallate or eudesmate, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Eudesmic acid has been detected, but not quantified in, olives (Olea europaea). This could make eudesmic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Eudesmic acid.

CAS Number

118-41-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,4,5-Trimethoxy-benzoic acid	HMDB
3,4,5-Trimethoxybenzoate	Generator
3,4,5-Trimethoxybenzoic acid	HMDB
3,4,5-Trimethoxybenzoic acid, potassium salt	MeSH, HMDB
3,4,5-Trimethoxybenzoic acid, sodium salt	MeSH, HMDB
5-Methoxy-veratrate	Generator
5-Methoxy-veratric acid	ChEBI
Benzoic acid, 3,4,5-trimethoxy-	biospider
Eudesmate	Generator
Eudesmic acid	ChEBI

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.07 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.16	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.7 m³·mol⁻¹	ChemAxon
Polarizability	20.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12O5

IUPAC name

3,4,5-trimethoxybenzoic acid

InChI Identifier

InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

InChI Key

SJSOFNCYXJUNBT-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC(=CC(OC)=C1OC)C(O)=O

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

Classification

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoic acids (CHEBI:454991 )
methoxybenzene (CHEBI:454991 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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 56.60%; H 5.70%; O 37.70%	DFC
Melting Point	Mp 171-172°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Eudesmic acid, non-derivatized, GC-MS Spectrum	splash10-03di-2980000000-afb090eb7ad8965361eb	Spectrum
GC-MS	Eudesmic acid, non-derivatized, GC-MS Spectrum	splash10-03di-2980000000-afb090eb7ad8965361eb	Spectrum
Predicted GC-MS	Eudesmic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-029t-1910000000-51e01b0aba39ed5d9260	Spectrum
Predicted GC-MS	Eudesmic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-9580000000-85aa6d4b7970e0da98b2	Spectrum
Predicted GC-MS	Eudesmic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-000i-1900000000-51dd23095eb0a8f6acd9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-1900000000-51dd23095eb0a8f6acd9	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-8d2127f2f4f3bed04236	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0290000000-0d99c705c693ea385930	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-4900000000-20972d8d5d3f46ef643c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0390000000-cd0ea5cfdee7f476543e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-0940000000-3e0ef17967c14438cf9c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9600000000-5187cf2706f3f4e4f76b	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0590000000-deee1962242fb78f182b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xr-0980000000-52e34473df91d994216d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02cr-9300000000-d30765e812a3e28635f1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0690000000-64f9ab63acd4fc890db0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0950000000-ba3e78416d83199a2030	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ri-0900000000-599b03ea5a852d30ff59	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8054

ChEMBL ID

CHEMBL377172

KEGG Compound ID

Not Available

Pubchem Compound ID

8357

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33839

CRC / DFC (Dictionary of Food Compounds) ID

BFL35-I:HCM72-P

EAFUS ID

Not Available

Dr. Duke ID

3,4,5-TRIMETHOXYBENZOIC-ACID

BIGG ID

Not Available

KNApSAcK ID

C00029476

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Eudesmic acid (FDB012013)

Structure for FDB012013 (Eudesmic acid)