ChemFOnt: Showing chemical card for 3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid (CFc000226895)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:31 UTC

Chemfont ID

CFc000226895

Molecule Identification

Common Name

3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid

Definition

3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid 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. Based on a literature review very few articles have been published on 3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylate	Generator
Fluorescein monoglucuronide	MeSH, HMDB

Chemical Formula

C₂₆H₂₀O₁₁

Average Molecular Weight

508.435

Monoisotopic Molecular Weight

508.100561464

IUPAC Name

3,4,5-trihydroxy-6-{3'-hydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-oneoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{3'-hydroxyspiro[2-benzofuran-1,9'-xanthene]-3-oneoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=CC3=C(C=C2)C2(OC(=O)C4=CC=CC=C24)C2=C(O3)C=C(O)C=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)

InChI Key

RSSKCAKCONQQRX-UHFFFAOYSA-N

Chemical Taxonomy

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

Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Xanthene
Dibenzopyran
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Diaryl ether
1-benzopyran
Benzopyran
Benzofuranone
Isobenzofuranone
Phthalide
Isobenzofuran
Isocoumaran
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Lactone
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Polyol
Oxacycle
Acetal
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
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: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	2.22	ALOGPS
logP	1.93	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	123.23 m³·mol⁻¹	ChemAxon
Polarizability	48.55 Å³	ChemAxon
Number of Rings	6	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

HMDB0252360

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11659914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18759595

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid (CFc000226895)

MOL for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

3D MOL for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

3D SDF for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

3D-SDF for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

PDB for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

3D PDB for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

SMILES for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

INCHI for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

Structure for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)

3D Structure for CFc000226895 (3,4,5-Trihydroxy-6-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxyoxane-2-carboxylic acid)