ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid (CFc000131784)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:10 UTC

Chemfont ID

CFc000131784

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic 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 3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[(2E)-2-(methanesulphinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[(2E)-2-(methanesulphinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₀O₉S

Average Molecular Weight

400.4

Monoisotopic Molecular Weight

400.082803398

IUPAC Name

3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/CS(C)=O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H20O9S/c1-27(24)8-10(7-9-5-3-2-4-6-9)16(23)26-17-13(20)11(18)12(19)14(25-17)15(21)22/h2-7,11-14,17-20H,8H2,1H3,(H,21,22)/b10-7-

InChI Key

MKLBUBWARCTLHK-YFHOEESVSA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Oxane
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Sulfoxide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Sulfinyl compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organosulfur compound
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	4.26 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-1.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.93 m³·mol⁻¹	ChemAxon
Polarizability	38.39 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

HMDB0151375

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 3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid (CFc000131784)

MOL for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

PDB for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

Structure for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000131784 (3,4,5-trihydroxy-6-{[(2E)-2-(methanesulfinylmethyl)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid)