ChemFOnt: Showing chemical card for 3-Methoxy-4,5-methylenedioxybenzoic acid (CFc000012006)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:56 UTC

Chemfont ID

CFc000012006

Molecule Identification

Common Name

3-Methoxy-4,5-methylenedioxybenzoic acid

Definition

3-Methoxy-4,5-methylenedioxybenzoic acid is found in green vegetables. 3-Methoxy-4,5-methylenedioxybenzoic acid is isolated from seeds of Apium graveolen

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methoxy-4,5-methylenedioxybenzoate	Generator
5-Methoxypiperonylic acid	HMDB
Myristicic acid	HMDB
Myristicin acid	HMDB
7-Methoxy-2H-1,3-benzodioxole-5-carboxylate	HMDB

Chemical Formula

C₉H₈O₅

Average Molecular Weight

196.1568

Monoisotopic Molecular Weight

196.037173366

IUPAC Name

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

Traditional Name

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

CAS Registry Number

526-34-1

SMILES

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

InChI Identifier

InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11)

InChI Key

AOHAPDDBNAPPIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030800)
Cytoplasm (HMDB: HMDB0030800)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030800)

Source

Endogenous

Endogenous (HMDB: HMDB0030800)

Plant

Plant (HMDB: HMDB0030800)

Exogenous

Food

Food (HMDB: HMDB0030800)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0030800)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.58 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.54 m³·mol⁻¹	ChemAxon
Polarizability	18.17 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

HMDB0030800

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002741

KNApSAcK ID

C00057423

Chemspider ID

527906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

607309

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Methoxy-4,5-methylenedioxybenzoic acid (CFc000012006)

MOL for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

3D MOL for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

3D SDF for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

3D-SDF for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

PDB for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

3D PDB for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

SMILES for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

INCHI for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

Structure for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)

3D Structure for CFc000012006 (3-Methoxy-4,5-methylenedioxybenzoic acid)