ChemFOnt: Showing chemical card for 2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid (CFc000149991)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:18 UTC

Chemfont ID

CFc000149991

Molecule Identification

Common Name

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

Definition

2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[3,4-Dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetate	Generator
2-[3,4-Dihydroxy-5-(sulphooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetate	Generator
2-[3,4-Dihydroxy-5-(sulphooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid	Generator

Chemical Formula

C₂₀H₁₈O₁₅S

Average Molecular Weight

530.41

Monoisotopic Molecular Weight

530.036641054

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OS(O)(=O)=O)C(OC1CC(O)=O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O

InChI Identifier

InChI=1S/C20H18O15S/c21-6-1-5-9(2-7(6)22)33-10-3-8(23)13(17(28)14(10)15(5)26)19-20(35-36(30,31)32)18(29)16(27)11(34-19)4-12(24)25/h1-3,11,16,18-23,27-29H,4H2,(H,24,25)(H,30,31,32)

InChI Key

BEFBFNQZAPPSJU-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	257.81 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.34 m³·mol⁻¹	ChemAxon
Polarizability	47.33 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

HMDB0169583

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 2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid (CFc000149991)

MOL for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

3D MOL for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

3D SDF for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

3D-SDF for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

PDB for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

3D PDB for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

SMILES for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

INCHI for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

Structure for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)

3D Structure for CFc000149991 (2-[3,4-dihydroxy-5-(sulfooxy)-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetic acid)