ChemFOnt: Showing chemical card for 4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid (CFc000117712)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:28 UTC

Chemfont ID

CFc000117712

Molecule Identification

Common Name

4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid

Definition

4-hydroxy-7-methoxy-2h-1,3-benzodioxole-5-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxy-7-methoxy-2h-1,3-benzodioxol-5-yl)propanoic acid. It is generated by unspecified-gutmicro enzyme via a beta-oxidation-of-carbxoylic-acid reaction. This beta-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylate	Generator

Chemical Formula

C₉H₈O₆

Average Molecular Weight

212.157

Monoisotopic Molecular Weight

212.032087978

IUPAC Name

4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid

Traditional Name

4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid

CAS Registry Number

None

SMILES

COC1=C2OCOC2=C(O)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C9H8O6/c1-13-5-2-4(9(11)12)6(10)8-7(5)14-3-15-8/h2,10H,3H2,1H3,(H,11,12)

InChI Key

CYZVRAUHGNBXIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Salicylic acid or derivatives
Benzodioxole
Anisole
Alkyl aryl ether
Vinylogous acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137303)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.7 g/L	ALOGPS
logP	0.64	ALOGPS
logP	1.44	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.53 m³·mol⁻¹	ChemAxon
Polarizability	19.03 Å³	ChemAxon
Number of Rings	2	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

HMDB0137303

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092964

KNApSAcK ID

Not Available

Chemspider ID

3230374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4012414

PDB ID

Not Available

ChEBI ID

176763

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid (CFc000117712)

MOL for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D MOL for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D SDF for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D-SDF for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

PDB for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D PDB for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

SMILES for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

INCHI for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

Structure for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)

3D Structure for CFc000117712 (4-hydroxy-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid)