ChemFOnt: Showing chemical card for 3,5-Dihydroxycinnamic acid sulfate (CFc000220702)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:59 UTC

Chemfont ID

CFc000220702

Molecule Identification

Common Name

3,5-Dihydroxycinnamic acid sulfate

Definition

3,5-Dihydroxycinnamic acid sulfate belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on 3,5-Dihydroxycinnamic acid sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dihydroxycinnamate sulfate	Generator
3,5-Dihydroxycinnamate sulphate	Generator
3,5-Dihydroxycinnamic acid sulfuric acid	Generator
3,5-Dihydroxycinnamic acid sulphuric acid	Generator
(2E)-3-[3-Hydroxy-5-(sulfooxy)phenyl]prop-2-enoate	HMDB
(2E)-3-[3-Hydroxy-5-(sulphooxy)phenyl]prop-2-enoate	HMDB
(2E)-3-[3-Hydroxy-5-(sulphooxy)phenyl]prop-2-enoic acid	HMDB

Chemical Formula

C₉H₈O₇S

Average Molecular Weight

260.22

Monoisotopic Molecular Weight

259.999073772

IUPAC Name

(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

Traditional Name

(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+

InChI Key

KTPBHOMURDURSV-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240449)

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240449)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	1.05	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.01 m³·mol⁻¹	ChemAxon
Polarizability	22.63 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

HMDB0240449

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093624

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 3,5-Dihydroxycinnamic acid sulfate (CFc000220702)

MOL for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

3D MOL for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

3D SDF for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

3D-SDF for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

PDB for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

3D PDB for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

SMILES for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

INCHI for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

Structure for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)

3D Structure for CFc000220702 (3,5-Dihydroxycinnamic acid sulfate)