MiMeDB: Showing metabocard for 2-Dehydro-3-deoxy-D-gluconate (MMDBc0049977)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:47:28 UTC

Update Date

2024-10-11 04:37:15 UTC

Metabolite ID

MMDBc0049977

Metabolite Identification

Common Name

2-Dehydro-3-deoxy-D-gluconate

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Dehydro-3-deoxy-D-gluconate	ChEBI
2-Keto-3-deoxy-D-gluconate	ChEBI
3-Deoxy-2-oxo-D-gluconate	ChEBI
3-Deoxy-D-erythro-2-hexulosonic acid	ChEBI
2-Dehydro-3-deoxy-D-gluconic acid	Generator
3-Deoxy-2-oxo-D-gluconic acid	Generator
3-Deoxy-D-erythro-2-hexulosonate	Generator
2-keto-3-Deoxygluconate	MeSH

Molecular Formula

C₆H₁₀O₆

Average Mass

178.14

Monoisotopic Mass

178.047738052

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1

InChI Key

WPAMZTWLKIDIOP-WVZVXSGGSA-N

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
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ketoaldonic acid (CHEBI:17032 )
hexonic acid (CHEBI:17032 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0007713	D-Altronate	2-Dehydro-3-deoxy-D-gluconate	Not Available	VMH	30371894
MMDBr0007912	D-Mannonate	2-Dehydro-3-deoxy-D-gluconate	Not Available	VMH	30371894
MMDBr0008286	Gluconic acid	2-Dehydro-3-deoxy-D-gluconate	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	192	Human feces; Human sputum; Human stool; Human ; Human feces; pleural fluid plaque; bal; Human subgingival plaque; Pig	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	184	Human feces; Human ; Cattle	Metabolic reconstruction
Bacteria	Bacteroidetes	85	Human feces; Human ; Human urine; Human stool; Human gastric fluid; Human appendix biopsy; Human saliva	Metabolic reconstruction
Bacteria	Fusobacteria	5	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	26	Human feces; Human ; Human nasopharyngeal swab; Human supragingival plaque	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Bacteria	Spirochaetes	2	Human feces; Pig	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	1		Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	3		Metabolic reconstruction
Bacteria	Deinococcus-thermus	1
Archaea/Archaea	nah	1
Bacteria	Elusimicrobia	1
Bacteria	Thermotogae	5

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00204

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161227

PDB ID

Not Available

ChEBI ID

17032

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2-Dehydro-3-deoxy-D-gluconate (MMDBc0049977)

MOL for #<Metabolite:0x00007f4689d47138>

3D MOL for #<Metabolite:0x00007f4689d47138>

3D SDF for #<Metabolite:0x00007f4689d47138>

3D-SDF for #<Metabolite:0x00007f4689d47138>

PDB for #<Metabolite:0x00007f4689d47138>

3D PDB for #<Metabolite:0x00007f4689d47138>

SMILES for #<Metabolite:0x00007f4689d47138>

INCHI for #<Metabolite:0x00007f4689d47138>

Structure for #<Metabolite:0x00007f4689d47138>

3D Structure for #<Metabolite:0x00007f4689d47138>