ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid (CFc000109109)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:45 UTC

Chemfont ID

CFc000109109

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2h-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(6-hydroxy-7-methoxy-2h-1,3-benzodioxol-5-yl)propanal. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₂₀O₁₁

Average Molecular Weight

400.336

Monoisotopic Molecular Weight

400.100561464

IUPAC Name

3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(CCC=O)=CC2=C1OCO2

InChI Identifier

InChI=1S/C17H20O11/c1-24-15-12(7(3-2-4-18)5-8-13(15)26-6-25-8)27-17-11(21)9(19)10(20)14(28-17)16(22)23/h4-5,9-11,14,17,19-21H,2-3,6H2,1H3,(H,22,23)

InChI Key

KJRUWWYHQDAKIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Benzodioxole
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Benzenoid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Alpha-hydrogen aldehyde
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Aldehyde
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128700)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.35 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-0.89	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.26 m³·mol⁻¹	ChemAxon
Polarizability	37.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0128700

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087551

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834999

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid (CFc000109109)

MOL for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000109109 (3,4,5-trihydroxy-6-{[4-methoxy-6-(3-oxopropyl)-2H-1,3-benzodioxol-5-yl]oxy}oxane-2-carboxylic acid)