MiMeDB: Showing metabocard for 3-Carboxy-4-methyl-2-oxopentanoate (MMDBc0049885)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:45:32 UTC

Update Date

2022-09-01 02:16:52 UTC

MiMeDB ID

MMDBc0049885

Metabolite Identification

Common Name

3-Carboxy-4-methyl-2-oxopentanoate

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₀O₅

Average Molecular Weight

174.1513

Monoisotopic Molecular Weight

174.05282343

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1

InChI Key

HIIZAGQWABAMRR-BYPYZUCNSA-N

Chemical Taxonomy

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	313	Human Feces; Pig ; Human	Metabolic reconstruction
	Proteobacteria	175	Human Feces; Human ; Pig	Metabolic reconstruction
	Actinobacteria	117	Human Feces; Human	Metabolic reconstruction
	Verrucomicrobia	1	Human	Metabolic reconstruction
	Bacteroidetes	92	Human Feces; Human	Metabolic reconstruction
	Synergistetes	4	Human Feces	Metabolic reconstruction
	Spirochaetes	1	Human Feces	Metabolic reconstruction
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	14	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	4	Cattle ; Human Feces; Human	Metabolic reconstruction
Fungi	Ascomycota	1		Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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		details

External Links

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 ]

Showing metabocard for 3-Carboxy-4-methyl-2-oxopentanoate (MMDBc0049885)

MOL for #<Metabolite:0x0000564abf9253c8>

3D MOL for #<Metabolite:0x0000564abf9253c8>

3D SDF for #<Metabolite:0x0000564abf9253c8>

3D-SDF for #<Metabolite:0x0000564abf9253c8>

PDB for #<Metabolite:0x0000564abf9253c8>

3D PDB for #<Metabolite:0x0000564abf9253c8>

SMILES for #<Metabolite:0x0000564abf9253c8>

INCHI for #<Metabolite:0x0000564abf9253c8>

Structure for #<Metabolite:0x0000564abf9253c8>

3D Structure for #<Metabolite:0x0000564abf9253c8>