ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid (CFc000148305)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:29:12 UTC

Chemfont ID

CFc000148305

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₀O₁₃

Average Molecular Weight

504.4

Monoisotopic Molecular Weight

504.090390704

IUPAC Name

3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxoanthracen-1-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC(=O)OCC1=CC2=C(C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1)C(=O)C1=C(C=CC=C1O)C2=O

InChI Identifier

InChI=1S/C23H20O13/c24-6-13(26)34-7-8-4-10-15(17(28)14-9(16(10)27)2-1-3-11(14)25)12(5-8)35-23-20(31)18(29)19(30)21(36-23)22(32)33/h1-5,18-21,23-25,29-31H,6-7H2,(H,32,33)

InChI Key

PHJQIMYFUHLCTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Monosaccharide
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Acetal
Primary alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.13	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.79 m³·mol⁻¹	ChemAxon
Polarizability	47.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0167897

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

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-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid (CFc000148305)

MOL for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000148305 (3,4,5-trihydroxy-6-[(8-hydroxy-3-{[(2-hydroxyacetyl)oxy]methyl}-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxane-2-carboxylic acid)