Showing Compound 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid (FDB019359)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:18 UTC

Update date

2018-05-29 01:41:39 UTC

Primary ID

FDB019359

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid

Description

4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid.

CAS Number

5894-59-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
4-O-a-D-Galactopyranuronosyl-D-galacturonate	Generator
4-O-a-D-Galactopyranuronosyl-D-galacturonic acid	Generator
4-O-alpha-D-Galactopyranuronosyl-D-galacturonate	Generator
4-O-Α-D-galactopyranuronosyl-D-galacturonate	Generator
4-O-Α-D-galactopyranuronosyl-D-galacturonic acid	Generator
6-[(2-Carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
Digalacturonate	HMDB, MeSH
Digalacturonic acid	HMDB
Digalacturonic acid, (D,alpha-D)-isomer	MeSH
O-(alpha-D-Galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acid	MeSH

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	125 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-4.1	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.07 m³·mol⁻¹	ChemAxon
Polarizability	31.29 Å³	ChemAxon
Number of Rings	2	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

C12H18O13

IUPAC name

6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Identifier

InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)

InChI Key

IGSYEZFZPOZFNC-UHFFFAOYSA-N

Isomeric SMILES

OC1OC(C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O)C(O)=O

Average Molecular Weight

370.2635

Monoisotopic Molecular Weight

370.074740662

Classification

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Hemiacetal
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological:

Microbe

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 38.93%; H 4.90%; O 56.17%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ufr-2497000000-82e31b4b049c52858d1e	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-8400059000-420d032381142c9881f5	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_3_51, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_4_26, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_4_52, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_4_54, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_4_69, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_4_70, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_5_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_5_21, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_5_32, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_5_36, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_5_42, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_5_54, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_5_55, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_5_56, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_6_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_6_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_6_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_6_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_6_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_6_22, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, TMS_6_23, 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	splash10-0udi-0409000000-19dd12c844429cae6835	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-1904000000-63e05f274614995c5763	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mt-2910000000-62249a033c0bed86be61	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0259000000-5253b442bf407bd1b3cb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kbf-2936000000-f92e5242dd94879b0b5f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-4920000000-f5d4c39326b0c58f06f9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2109000000-756217ddfc9a4e22f100	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6v-4943000000-0f910993bde24b191573	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9720000000-01a3fbd9e80b92173672	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-5810299fac33c0f4711b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f9b-1912000000-b6ac0a054be622758df5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0103-4980000000-508358a8b494a88c90e5	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C02273

Pubchem Compound ID

439694

Pubchem Substance ID

Not Available

ChEBI ID

33809

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39721

CRC / DFC (Dictionary of Food Compounds) ID

LXB33-K:LXB33-K

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 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid (FDB019359)

Structure for FDB019359 (4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid)