ChemFOnt: Showing chemical card for Syringic acid glucuronide (CFc000220815)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:11 UTC

Chemfont ID

CFc000220815

Molecule Identification

Common Name

Syringic acid glucuronide

Definition

Syringic acid glucuronide belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on Syringic acid glucuronide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Syringate glucuronide	Generator
(2S,3S,4S,5R,6S)-6-(4-Carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₁₈O₁₁

Average Molecular Weight

374.298

Monoisotopic Molecular Weight

374.0849114

IUPAC Name

(2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1

InChI Key

WOGNQDHJFYPQMD-YGMDGNCASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Coumarin
Arylsulfate
2-benzopyran
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Heteroaromatic compound
Organic sulfuric acid or derivatives
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240562)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240562)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240562)

Tea

Tea products (HMDB: HMDB0240562)

Fat and oil

Olive oil (HMDB: HMDB0240562)

Fruit

Fruits (HMDB: HMDB0240562)

Vegetable

Vegetables (HMDB: HMDB0240562)

Legumes (HMDB: HMDB0240562)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240562)

Nut

Nuts (HMDB: HMDB0240562)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240562)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.39 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-0.94	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.23 m³·mol⁻¹	ChemAxon
Polarizability	34.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240562

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093761

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134202802

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Syringic acid glucuronide (CFc000220815)

MOL for CFc000220815 (Syringic acid glucuronide)

3D MOL for CFc000220815 (Syringic acid glucuronide)

3D SDF for CFc000220815 (Syringic acid glucuronide)

3D-SDF for CFc000220815 (Syringic acid glucuronide)

PDB for CFc000220815 (Syringic acid glucuronide)

3D PDB for CFc000220815 (Syringic acid glucuronide)

SMILES for CFc000220815 (Syringic acid glucuronide)

INCHI for CFc000220815 (Syringic acid glucuronide)

Structure for CFc000220815 (Syringic acid glucuronide)

3D Structure for CFc000220815 (Syringic acid glucuronide)