ChemFOnt: Showing chemical card for [4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid (CFc000113097)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:33:35 UTC

Chemfont ID

CFc000113097

Molecule Identification

Common Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid

Definition

[4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4,5-Dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₄O₁₃S

Average Molecular Weight

516.47

Monoisotopic Molecular Weight

516.093762007

IUPAC Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

OCC1OC(C(O)C(O)C1OS(O)(=O)=O)C1=C(O)C=C(O)C(C(=O)CCC2=CC(O)=CC=C2)=C1O

InChI Identifier

InChI=1S/C21H24O13S/c22-8-14-20(34-35(30,31)32)18(28)19(29)21(33-14)16-13(26)7-12(25)15(17(16)27)11(24)5-4-9-2-1-3-10(23)6-9/h1-3,6-7,14,18-23,25-29H,4-5,8H2,(H,30,31,32)

InChI Key

KNTSQCWVQRSIAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Phenolic glycoside
Cinnamylphenol
Alkyl-phenylketone
Hexose monosaccharide
Acylphloroglucinol derivative
Glycosyl compound
Butyrophenone
C-glycosyl compound
Phloroglucinol derivative
Phenylketone
Benzenetriol
Benzoyl
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Secondary alcohol
Polyol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132688)

Plant

Plant (HMDB: HMDB0132688)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.63 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-0.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.82 m³·mol⁻¹	ChemAxon
Polarizability	49.05 Å³	ChemAxon
Number of Rings	3	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

HMDB0132688

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089753

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

131836738

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-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid (CFc000113097)

MOL for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

PDB for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

SMILES for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

INCHI for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

Structure for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000113097 ([4,5-dihydroxy-2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-3-yl]oxidanesulfonic acid)