ChemFOnt: Showing chemical card for Keto-3-deoxy-D-manno-octulosonic acid (CFc000223828)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:48 UTC

Chemfont ID

CFc000223828

Molecule Identification

Common Name

Keto-3-deoxy-D-manno-octulosonic acid

Definition

Keto-3-deoxy-D-manno-octulosonic acid, also known as 3-deoxy-D-mannoctulosonate or 2-keto-3-deoxyoctonate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review very few articles have been published on Keto-3-deoxy-D-manno-octulosonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Keto-3-deoxy-D-manno-octulosonate	Generator
3-Deoxyoctulosonate	HMDB
(D-Manno)-isomer OF 2-keto-3-deoxyoctonate	HMDB
2-Keto-3-deoxy-D-manno-octonic acid	HMDB
2-Keto-3-deoxyoctonate	HMDB
2-Keto-3-deoxyoctulosonic acid	HMDB
3-KDO	HMDB
3-Deoxy-2-octulosonic acid	HMDB
3-Deoxy-8-manno-oct-2-ulosonic acid	HMDB
3-Deoxy-D-manno-oct-2-ulosonic acid	HMDB
3-Deoxy-D-manno-octulosonic acid	HMDB
3-Deoxy-D-mannoctulosonate	HMDB
3-Deoxy-D-mannooctulosonate	HMDB
3-Deoxy-alpha-D-manno-2-octulosonic acid	HMDB
KDO CPD	HMDB
Ion(1-),(D)-isomer OF 2-keto-3-deoxyoctonate	HMDB
4,5,6,7,8-Pentahydroxy-2-oxooctanoate	HMDB

Chemical Formula

C₈H₁₄O₈

Average Molecular Weight

238.192

Monoisotopic Molecular Weight

238.068867411

IUPAC Name

4,5,6,7,8-pentahydroxy-2-oxooctanoic acid

Traditional Name

4,5,6,7,8-pentahydroxy-2-oxooctanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(O)CC(=O)C(O)=O

InChI Identifier

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

InChI Key

KYQCXUMVJGMDNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Octose monosaccharide
Medium-chain keto acid
Sugar acid
Alpha-keto acid
Beta-hydroxy ketone
Monosaccharide
Keto acid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Uronic acids (C01187 )

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	64.9 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.24 m³·mol⁻¹	ChemAxon
Polarizability	20.76 Å³	ChemAxon
Number of Rings	0	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

HMDB0244292

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

794

KEGG Compound ID

C01187

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

817

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Keto-3-deoxy-D-manno-octulosonic acid (CFc000223828)

MOL for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

3D MOL for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

3D SDF for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

3D-SDF for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

PDB for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

3D PDB for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

SMILES for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

INCHI for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

Structure for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)

3D Structure for CFc000223828 (Keto-3-deoxy-D-manno-octulosonic acid)