ChemFOnt: Showing chemical card for 3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid (CFc000105494)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:27 UTC

Chemfont ID

CFc000105494

Molecule Identification

Common Name

3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid

Definition

3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid. It is generated by EC.3.2.1.X enzyme via a glycoside-hydrolysis reaction. This glycoside-hydrolysis occurs in humans and human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-oxo-3-[(3,4,5,6-Tetrahydroxyoxan-2-yl)methoxy]propanoate	Generator

Chemical Formula

C₉H₁₄O₉

Average Molecular Weight

266.202

Monoisotopic Molecular Weight

266.063782031

IUPAC Name

3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid

Traditional Name

3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid

CAS Registry Number

None

SMILES

OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C9H14O9/c10-4(11)1-5(12)17-2-3-6(13)7(14)8(15)9(16)18-3/h3,6-9,13-16H,1-2H2,(H,10,11)

InChI Key

OHOQATLPDOXOOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Monosaccharide
Oxane
1,3-dicarbonyl compound
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	169 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.6	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.42 m³·mol⁻¹	ChemAxon
Polarizability	23.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0125085

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084004

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

14539316

PDB ID

Not Available

ChEBI ID

189761

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid (CFc000105494)

MOL for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

3D MOL for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

3D SDF for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

3D-SDF for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

PDB for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

3D PDB for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

SMILES for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

INCHI for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

Structure for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)

3D Structure for CFc000105494 (3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid)