ChemFOnt: Showing chemical card for 2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid (CFc000129935)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:09 UTC

Chemfont ID

CFc000129935

Molecule Identification

Common Name

2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid

Definition

2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioate	Generator

Chemical Formula

C₂₁H₂₂O₁₅

Average Molecular Weight

514.392

Monoisotopic Molecular Weight

514.095870008

IUPAC Name

2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid

Traditional Name

2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C(=O)OC(C(OC(C)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C21H22O15/c1-8(22)33-16(19(29)30)17(20(31)32)35-11(23)7-4-9-2-5-10(6-3-9)34-21-14(26)12(24)13(25)15(36-21)18(27)28/h2-7,12-17,21,24-26H,1H3,(H,27,28)(H,29,30)(H,31,32)/b7-4+

InChI Key

BGIFALDBLOODLN-QPJJXVBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
Beta-hydroxy acid
Fatty acid ester
Sugar acid
Pyran
Benzenoid
Oxane
Fatty acyl
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149526)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.72 g/L	ALOGPS
logP	0.64	ALOGPS
logP	-0.61	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	108.93 m³·mol⁻¹	ChemAxon
Polarizability	46.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0149526

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 2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid (CFc000129935)

MOL for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

3D MOL for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

3D SDF for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

3D-SDF for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

PDB for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

3D PDB for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

SMILES for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

INCHI for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

Structure for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)

3D Structure for CFc000129935 (2-(acetyloxy)-3-{[(2E)-3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}butanedioic acid)