ChemFOnt: Showing chemical card for {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium (CFc000105169)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:21:59 UTC

Chemfont ID

CFc000105169

Molecule Identification

Common Name

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium

Definition

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium is classified as a member of the 3-hydroxyflavonoids. 3-hydroxyflavonoids are flavonoids that bear one hydroxyl group at the C-3 position of the flavonoid skeleton. {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium is considered to be a practically insoluble (in water) and a moderately acidic compound. {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium can be found in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulphanylium	Generator
({7-[3,5-dihydroxy-4-(sulphooxy)phenyl]-6-hydroxy-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}methyl)oxidanium	HMDB

Chemical Formula

C₁₈H₁₂O₁₁S

Average Molecular Weight

436.34

Monoisotopic Molecular Weight

436.01003238

IUPAC Name

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid

Traditional Name

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26)

InChI Key

GKLJHKNETPWJSD-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0124760)

Plant

Plant (HMDB: HMDB0124760)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	0.56	ALOGPS
logP	-1.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.6 m³·mol⁻¹	ChemAxon
Polarizability	39.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0124760

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

134159949

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium (CFc000105169)

MOL for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D MOL for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D SDF for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D-SDF for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

PDB for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D PDB for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

SMILES for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

INCHI for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

Structure for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D Structure for CFc000105169 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)