Showing Compound Urolithin A-3-O-glucuronide (FDB031407)

Record Information

Version

1.0

Creation date

2019-08-07 16:04:14 UTC

Update date

2020-04-06 23:39:25 UTC

Primary ID

FDB031407

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Urolithin A-3-O-glucuronide

Description

Urolithin A-3-O-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Urolithin A-3-O-glucuronide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make urolithin a-3-O-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Urolithin A-3-O-glucuronide.

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
3,4,5-trihydroxy-6-(8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid	HMDB
3,4,5-Trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylate	HMDB
8-hydroxy-urolithin-3-glucuronide	HMDB
Urolithin a-O-glucuronide	HMDB

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.87 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	37.93 Å³	ChemAxon
Number of Rings	4	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

C19H16O10

IUPAC name

3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

InChI Identifier

InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)

InChI Key

KXBXNRJGUDTJQS-UHFFFAOYSA-N

Isomeric SMILES

OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O

Average Molecular Weight

404.3243

Monoisotopic Molecular Weight

404.074346732

Classification

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Coumarin
Isocoumarin
O-glycosyl compound
2-benzopyran
1-benzopyran
Benzopyran
Pyranone
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Acetal
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Biological location:

Biofluid and excreta:

Organ and components:

Role

Biological role:

Waste product

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	Not Available
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	Urolithin A-3-O-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052r-9155000000-598e0c713cafbb06b350	Spectrum
Predicted GC-MS	Urolithin A-3-O-glucuronide, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-2232019000-148f54f6ef54ab06fdf7	Spectrum
Predicted GC-MS	Urolithin A-3-O-glucuronide, 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	splash10-056r-0195400000-9609e701ba0d49666c59	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0291000000-afe49966f80c82e56fbd	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004s-2980000000-216e1a3201783157dd0f	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zi0-1387900000-3804875d0a96c771fa68	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1293000000-cccc293023dec4a4fa3e	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-3960000000-18d867bb8977c53ee051	2017-06-28	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fbi-0198700000-f2a81106e4b537c122fb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-5095100000-669b69e3808b7467beba	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-1790000000-0970009cb06f38f6c8f2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0133900000-2cb97a82eec1c337a250	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-530305b69ade3023b81d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-2292000000-5f28c93e7c21c805e19f	2021-09-25	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

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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 Urolithin A-3-O-glucuronide (FDB031407)

Structure for FDB031407 (Urolithin A-3-O-glucuronide)