ChemFOnt: Showing chemical card for {4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000105541)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:31 UTC

Chemfont ID

CFc000105541

Molecule Identification

Common Name

{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid

Definition

{4-[(1e)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonate	Generator
{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulphonate	Generator
{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₈O₁₁S

Average Molecular Weight

406.36

Monoisotopic Molecular Weight

406.056982574

IUPAC Name

{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

[H]\C(=C(\[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(=O)OCC1OC(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H18O11S/c16-11(24-7-10-12(17)13(18)14(19)15(20)25-10)6-3-8-1-4-9(5-2-8)26-27(21,22)23/h1-6,10,12-15,17-20H,7H2,(H,21,22,23)/b6-3+

InChI Key

GECVMIJGKRTMRS-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Fatty acid ester
Oxane
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Fatty acyl
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Organic sulfuric acid or derivatives
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125132)

Plant

Plant (HMDB: HMDB0125132)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.03 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.46 m³·mol⁻¹	ChemAxon
Polarizability	37.46 Å³	ChemAxon
Number of Rings	2	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

HMDB0125132

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084046

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

131831667

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000105541)

MOL for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000105541 ({4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenyl}oxidanesulfonic acid)