ContaminantDB: 2-keto-3-deoxy-L-rhamnonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:44:46 UTC

Update Date

2016-11-09 01:22:34 UTC

Accession Number

CHEM041910

Identification

Common Name

2-keto-3-deoxy-L-rhamnonate

Class

Small Molecule

Description

A carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-L-rhamnonic acid; major species at pH 7.3.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Dehydro-3-deoxy-L-rhamnonate anion	ChEBI
2-Dehydro-3-deoxy-L-rhamnonate(1-)	ChEBI
2-Dehydro-3-deoxy-L-rhamnonic acid anion	Generator
2-Dehydro-3-deoxy-L-rhamnonic acid(1-)	Generator
2-Dehydro-3-deoxy-L-rhamnonic acid	Generator
2-Keto-3-deoxy-L-rhamnonic acid	Generator

Chemical Formula

C₆H₉O₅

Average Molecular Mass

161.134 g/mol

Monoisotopic Mass

161.046 g/mol

CAS Registry Number

Not Available

IUPAC Name

(4R,5S)-4,5-dihydroxy-2-oxohexanoate

Traditional Name

2-dehydro-3-deoxy-L-rhamnonate

SMILES

[H][C@@](C)(O)[C@]([H])(O)CC(=O)C([O-])=O

InChI Identifier

InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1

InChI Key

FRIWJYNKZPJVRL-IUYQGCFVSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Alpha-keto acid
Beta-hydroxy ketone
1,2-diol
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carbohydrate acid anion (CHEBI:58371 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	403 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.73	ChemAxon
logS	0.35	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.61 m³·mol⁻¹	ChemAxon
Polarizability	14.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-4900000000-f5de63a8818661bad9e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00y0-9200000000-4bdcb6f3f08609462c2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-7efc926d60d895e31057	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304074

FooDB ID

FDB030341

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

26331139

ChEBI ID

58371

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-keto-3-deoxy-L-rhamnonate (CHEM041910)

Structure for CHEM041910: 2-keto-3-deoxy-L-rhamnonate