ChemFOnt: Showing chemical card for 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid (CFc000109785)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:44 UTC

Chemfont ID

CFc000109785

Molecule Identification

Common Name

3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid

Definition

3-(2h-1,3-benzodioxol-5-yl)-3-oxopropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(2h-1,3-benzodioxol-5-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propane-1,3-dione. It is generated by unspecified-gutmicro enzyme via a keto-hydrolysis-pattern5 reaction. This keto-hydrolysis-pattern5 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2H-1,3-Benzodioxol-5-yl)-3-oxopropanoate	Generator

Chemical Formula

C₁₀H₈O₅

Average Molecular Weight

208.169

Monoisotopic Molecular Weight

208.037173358

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid

CAS Registry Number

None

SMILES

OC(=O)CC(=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3H,4-5H2,(H,12,13)

InChI Key

YUYMTOPBCBOWKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Aryl ketone
Aryl alkyl ketone
Beta-keto acid
Beta-hydroxy ketone
Keto acid
1,3-dicarbonyl compound
Benzenoid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Oxacycle
Organooxygen compound
Aldehyde
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129376)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.3 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.05	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.57 m³·mol⁻¹	ChemAxon
Polarizability	19.17 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

HMDB0129376

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088227

KNApSAcK ID

Not Available

Chemspider ID

13401346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18417409

PDB ID

Not Available

ChEBI ID

189898

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid (CFc000109785)

MOL for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

3D MOL for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

3D SDF for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

3D-SDF for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

PDB for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

3D PDB for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

SMILES for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

INCHI for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

Structure for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)

3D Structure for CFc000109785 (3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid)