ChemFOnt: Showing chemical card for 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid (CFc000017333)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:16 UTC

Chemfont ID

CFc000017333

Molecule Identification

Common Name

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid

Definition

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid is found in green vegetables. 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid is a constituent of Rheum sp

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylate	Generator
7-Hydroxy-2-methyl-4-oxo-4H-chromene-5-carboxylate	HMDB

Chemical Formula

C₁₁H₈O₅

Average Molecular Weight

220.1782

Monoisotopic Molecular Weight

220.037173366

IUPAC Name

7-hydroxy-2-methyl-4-oxo-4H-chromene-5-carboxylic acid

Traditional Name

7-hydroxy-2-methyl-4-oxochromene-5-carboxylic acid

CAS Registry Number

None

SMILES

CC1=CC(=O)C2=C(C=C(O)C=C2O1)C(O)=O

InChI Identifier

InChI=1S/C11H8O5/c1-5-2-8(13)10-7(11(14)15)3-6(12)4-9(10)16-5/h2-4,12H,1H3,(H,14,15)

InChI Key

ZCNVIPLKMDPDHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Hydroxybenzoic acid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
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: HMDB0036346)
Cytoplasm (HMDB: HMDB0036346)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036346)

Source

Exogenous

Exogenous (HMDB: HMDB0036346)

Food

Food (HMDB: HMDB0036346)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0036346)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036346)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.34 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.23	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.34 m³·mol⁻¹	ChemAxon
Polarizability	20.69 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

HMDB0036346

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015217

KNApSAcK ID

Not Available

Chemspider ID

4474940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315688

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid (CFc000017333)

MOL for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

3D MOL for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

3D SDF for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

3D-SDF for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

PDB for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

3D PDB for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

SMILES for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

INCHI for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

Structure for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)

3D Structure for CFc000017333 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid)