Livestock Metabolome Database: Showing metabocard for 2-Keto-D-gluconic acid (LMDB00831)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-30 18:57:36 UTC

Update Date

2016-08-01 19:17:47 UTC

Lmdb

LMDB00831

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Keto-D-gluconic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Keto-D-gluconic acid	ChEBI
2-Ketogluconic acid	ChEBI
2-Oxogluconic acid	ChEBI
2-Dehydro-D-gluconic acid	Kegg
alpha-D-Arabino-2-hexulosonic acid	Kegg
2-Keto-D-gluconate	Generator
2-Ketogluconate	Generator
2-Oxogluconate	Generator
a-D-Arabino-2-hexulosonate	Generator
a-D-Arabino-2-hexulosonic acid	Generator
alpha-D-Arabino-2-hexulosonate	Generator
Α-D-arabino-2-hexulosonate	Generator
Α-D-arabino-2-hexulosonic acid	Generator
2-Ketogluconate, (D)-isomer, monopotassium salt	MeSH
2-Ketogluconate, (D)-isomer	MeSH
2-Ketogluconate, monosodium salt	MeSH

Chemical Formula

C₆H₁₀O₇

Average Molecular Weight

194.1394

Monoisotopic Molecular Weight

194.042652674

IUPAC Name

(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid

Traditional Name

2-ketogluconic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O

InChI Identifier

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1

InChI Key

VBUYCZFBVCCYFD-JJYYJPOSSA-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

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

keto-D-gluconic acid (CHEBI:27469 )
Uronic acids (C06473 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-2.5	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.65 m³·mol⁻¹	ChemAxon
Polarizability	16.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 5 TMS)	splash10-0udi-1932000000-1a7cf25a47cef7e76764	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 5 TMS)	splash10-0uxr-1941000000-5e906d17255b5032ec96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-1900000000-4c70f69302f31c33ee5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-9600000000-f027c92665e4c348f2a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9100000000-97f3ffedc2a208b66d5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0feu-8900000000-bc1bb85704615258ff49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pbi-9400000000-004d1425c619a87cd240	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9100000000-d0a0104e3be31e2d9161	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	22675387	details

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

27469

PubChem Compound ID

3035456

Kegg Compound ID

C06473

YMDB ID

Not Available

ECMDB ID

ECMDB04042

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Keto-D-gluconic acid (LMDB00831)

Structure for LMDB00831 (2-Keto-D-gluconic acid)