ChemFOnt: Showing chemical card for {4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000131538)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:42 UTC

Chemfont ID

CFc000131538

Molecule Identification

Common Name

{4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid

Definition

{4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as o-cinnamoyl glycosides. These are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Based on a literature review very few articles have been published on {4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonate	Generator
{4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulphonate	Generator
{4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H18O11S/c16-7-10-12(18)13(19)14(20)15(24-10)25-11(17)6-3-8-1-4-9(5-2-8)26-27(21,22)23/h1-6,10,12-16,18-20H,7H2,(H,21,22,23)/b6-3+

InChI Key

XGKVSGMRXCQTAB-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-cinnamoyl glycosides. These are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

O-cinnamoyl glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.88 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	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	37.68 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

HMDB0151129

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-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000131538)

MOL for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000131538 ({4-[(1E)-3-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenyl}oxidanesulfonic acid)