ChemFOnt: Showing chemical card for 2-Keto-3-Deoxy-D-Mannooctanoic Acid (CFc000230301)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:45 UTC

Chemfont ID

CFc000230301

Molecule Identification

Common Name

2-Keto-3-Deoxy-D-Mannooctanoic Acid

Definition

6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as c-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a C-glycosidic bond. Based on a literature review very few articles have been published on 6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(1,2-Dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylate	Generator
2-Keto-3-deoxy-D-mannooctanoate	Generator

Chemical Formula

C₈H₁₄O₈

Average Molecular Weight

238.192

Monoisotopic Molecular Weight

238.068867411

IUPAC Name

6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C1OC(O)(CC(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)

InChI Key

NNLZBVFSCVTSLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glucuronides

Alternative Parents

Substituents

C-glucuronide
C-glycosyl compound
Glycosyl compound
Alpha-hydroxy acid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Secondary alcohol
Hemiacetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	612 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-2.6	ChemAxon
logS	0.41	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.72 m³·mol⁻¹	ChemAxon
Polarizability	20.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3826376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4636210

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Keto-3-Deoxy-D-Mannooctanoic Acid (CFc000230301)

MOL for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

3D MOL for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

3D SDF for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

3D-SDF for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

PDB for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

3D PDB for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

SMILES for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

INCHI for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

Structure for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)

3D Structure for CFc000230301 (2-Keto-3-Deoxy-D-Mannooctanoic Acid)