ChemFOnt: Showing chemical card for Dimethyl fukiic acid (CFc000010736)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:16 UTC

Chemfont ID

CFc000010736

Molecule Identification

Common Name

Dimethyl fukiic acid

Definition

Dimethyl fukiic acid is found in green vegetables. Dimethyl fukiic acid is isolated from Petasites japonicus (sweet coltsfoot

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dimethyl fukiate	Generator
1,4-Dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid	HMDB

Chemical Formula

C₁₃H₁₆O₈

Average Molecular Weight

300.2613

Monoisotopic Molecular Weight

300.084517488

IUPAC Name

1,4-dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate

Traditional Name

1,4-dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate

CAS Registry Number

56158-55-5

SMILES

COC(=O)C(O)C(O)(CC1=CC(O)=C(O)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C13H16O8/c1-20-11(17)10(16)13(19,12(18)21-2)6-7-3-4-8(14)9(15)5-7/h3-5,10,14-16,19H,6H2,1-2H3

InChI Key

QHQANDJGWIVAAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Organic compounds

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Methyl ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029497)
Cytoplasm (HMDB: HMDB0029497)

Route of exposure

Ingestion (HMDB: HMDB0029497)

Endogenous (HMDB: HMDB0029497)

Plant (HMDB: HMDB0029497)

Food (HMDB: HMDB0029497)

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0029497)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.16 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.055	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.05 m³·mol⁻¹	ChemAxon
Polarizability	28.13 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

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available