ChemFOnt: Showing chemical card for Caffeic acid sulfate (CFc000284418)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:33 UTC

Chemfont ID

CFc000284418

Molecule Identification

Common Name

Caffeic acid sulfate

Definition

caffeic acid 3-sulfate(2-), also known as caffeate sulphate(2-) or caffeic acid sulphuric acid, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. caffeic acid 3-sulfate(2-) is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on caffeic acid 3-sulfate(2-).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Caffeate sulfate(2-)	ChEBI
Caffeic acid sulfate	ChEBI
Caffeate sulphate(2-)	Generator
Caffeic acid sulfuric acid(2-)	Generator
Caffeic acid sulphuric acid(2-)	Generator
Caffeate sulfate	Generator
Caffeate sulphate	Generator
Caffeic acid sulfuric acid	Generator
Caffeic acid sulphuric acid	Generator
Caffeate 3-sulfate(2-)	Generator
Caffeate 3-sulphate(2-)	Generator
Caffeic acid 3-sulfuric acid(2-)	Generator
Caffeic acid 3-sulphuric acid(2-)	Generator

Chemical Formula

C₉H₆O₇S

Average Molecular Weight

258.2

Monoisotopic Molecular Weight

257.984520867

IUPAC Name

4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(sulfooxy)benzen-1-olate

Traditional Name

4-[(1E)-2-carboxyeth-1-en-1-yl]-2-(sulfooxy)benzenolate

CAS Registry Number

Not Available

SMILES

OC(=O)\C=C\C1=CC(OS([O-])(=O)=O)=C([O-])C=C1

InChI Identifier

InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+

InChI Key

VWQNTRNACRFUCQ-DUXPYHPUSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Phenoxide
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.22 g/L	ALOGPS
logP	0.68	ALOGPS
logP	1.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.79 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	66.44 m³·mol⁻¹	ChemAxon
Polarizability	21.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304903

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58827263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122198225

PDB ID

Not Available

ChEBI ID

133740

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Caffeic acid sulfate (CFc000284418)

MOL for CFc000284418 (Caffeic acid sulfate)

3D MOL for CFc000284418 (Caffeic acid sulfate)

3D SDF for CFc000284418 (Caffeic acid sulfate)

3D-SDF for CFc000284418 (Caffeic acid sulfate)

PDB for CFc000284418 (Caffeic acid sulfate)

3D PDB for CFc000284418 (Caffeic acid sulfate)

SMILES for CFc000284418 (Caffeic acid sulfate)

INCHI for CFc000284418 (Caffeic acid sulfate)

Structure for CFc000284418 (Caffeic acid sulfate)

3D Structure for CFc000284418 (Caffeic acid sulfate)