Showing Compound Dimethyl 2-galloylgalactarate (FDB015904)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:07 UTC

Update date

2019-11-26 03:12:26 UTC

Primary ID

FDB015904

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dimethyl 2-galloylgalactarate

Description

Dimethyl 2-galloylgalactarate belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Dimethyl 2-galloylgalactarate has been detected, but not quantified in, fruits. This could make dimethyl 2-galloylgalactarate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dimethyl 2-galloylgalactarate.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,6-Dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid	Generator
1,6-Dimethyl 2-galloylgalactarate	manual
Dimethyl 2-galloylgalactarate	manual
Dimethyl 2-galloylgalactaric acid	Generator

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.67 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	83.44 m³·mol⁻¹	ChemAxon
Polarizability	35.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H18O12

IUPAC name

1,6-dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate

InChI Identifier

InChI=1S/C15H18O12/c1-25-14(23)11(21)9(19)10(20)12(15(24)26-2)27-13(22)5-3-6(16)8(18)7(17)4-5/h3-4,9-12,16-21H,1-2H3

InChI Key

FUZPULBJXZQHRK-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC

Average Molecular Weight

390.2962

Monoisotopic Molecular Weight

390.07982604

Classification

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Hydroxy acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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 46.16%; H 4.65%; O 49.19%	DFC
Melting Point	Not Available
Optical Rotation	[a]22D -51 (c, 0.41 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dimethyl 2-galloylgalactarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-6915000000-2c2aa9f8654889b33661	Spectrum
Predicted GC-MS	Dimethyl 2-galloylgalactarate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03k9-3471109000-18095dfd5aa00f3b2543	Spectrum
Predicted GC-MS	Dimethyl 2-galloylgalactarate, 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	splash10-0fkc-1649000000-9c332ecbbcf56c7748f1	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3931000000-7e6cde78dfe0416afbca	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4910000000-10645e5d54ab5cd2820f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-6893000000-e75451731b1cec0c2392	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-4940000000-ef4a97e0357bbf6319ab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0690-3920000000-47ca8504f3d27fb82041	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0670-5592000000-1ace98f2a49965d09c34	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0my4-4590000000-040d2f0ec03b84324cf2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-2900000000-c967900f675e6ea6a8f4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0h3u-1639000000-5bf63658e881ef563397	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3952000000-971a5d06b66c4f802ed9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-1910000000-49877d5178ce8773c508	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36935

CRC / DFC (Dictionary of Food Compounds) ID

BWF61-Y:KKK50-I

EAFUS ID

Not Available

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

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

Showing Compound Dimethyl 2-galloylgalactarate (FDB015904)

Structure for FDB015904 (Dimethyl 2-galloylgalactarate)