ChemFOnt: Showing chemical card for [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid (CFc000154935)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:04 UTC

Chemfont ID

CFc000154935

Molecule Identification

Common Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid

Definition

[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4,5-Dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₁₈O₁₄S

Average Molecular Weight

502.4

Monoisotopic Molecular Weight

502.041726434

IUPAC Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1OS(O)(=O)=O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O

InChI Identifier

InChI=1S/C19H18O14S/c20-4-11-18(33-34(28,29)30)16(26)17(27)19(32-11)12-8(23)3-10-13(15(12)25)14(24)5-1-6(21)7(22)2-9(5)31-10/h1-3,11,16-23,25-27H,4H2,(H,28,29,30)

InChI Key

CVZXONDAZOKSFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Oxane
Pyran
Monosaccharide
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Polyol
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	15.8 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-2.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.85 m³·mol⁻¹	ChemAxon
Polarizability	45.63 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	No	ChemAxon

External Links

HMDB ID

HMDB0174527

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 [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid (CFc000154935)

MOL for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

PDB for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

SMILES for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

INCHI for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

Structure for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000154935 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl]oxidanesulfonic acid)