MiMeDB: Showing metabocard for 3-Methyl-1-hydroxybutyl-TPP (MMDBc0049892)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:45:40 UTC

Update Date

2025-01-15 21:51:40 UTC

Metabolite ID

MMDBc0049892

Metabolite Identification

Common Name

3-Methyl-1-hydroxybutyl-TPP

Description

3-Methyl-1-hydroxybutyl-ThPP is an intermediate in valine, leucine and isoleucine degradation(KEGG ID C15974). It is the second to last step in the synthesis of 3-methylbutanoyl-CoA and is converted from 4-methyl-2-oxopentanoate via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]. It is then converted to S-(3-methylbutanoyl)-dihydrolipoamide-E via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4].

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₁₇H₂₉N₄O₈P₂S

Average Mass

511.447

Monoisotopic Mass

511.1181326

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1

InChI Key

OZAWOYZVNPQFFO-UHFFFAOYSA-O

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

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
MMDBp0191969	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial	Enzyme	P21953	Homo sapiens
MMDBp0191970	2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial	Unknown	P12694	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008353	Ketoleucine	3-Methyl-1-hydroxybutyl-TPP	Not Available		VMH	30371894
MMDBr0008358	3-Methyl-1-hydroxybutyl-TPP	S-(3-Methylbutanoyl)-dihydrolipoamide-E	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/Eubacteria	Proteobacteria	35	Human feces; Human sputum; Human ; Human pleural fluid plaque	Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	90	Human feces; Human ; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	12	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	8	Human feces; Human ; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Actinobacteria	1	Human feces; Human	Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces; Human ; Human subgingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	1	Human feces; Human sputum; Human ; Human pleural fluid plaque	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

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-Methyl-1-hydroxybutyl-TPP (MMDBc0049892)

MOL for #<Metabolite:0x00007f7b043f9d38>

3D MOL for #<Metabolite:0x00007f7b043f9d38>

3D SDF for #<Metabolite:0x00007f7b043f9d38>

3D-SDF for #<Metabolite:0x00007f7b043f9d38>

PDB for #<Metabolite:0x00007f7b043f9d38>

3D PDB for #<Metabolite:0x00007f7b043f9d38>

SMILES for #<Metabolite:0x00007f7b043f9d38>

INCHI for #<Metabolite:0x00007f7b043f9d38>

Structure for #<Metabolite:0x00007f7b043f9d38>

3D Structure for #<Metabolite:0x00007f7b043f9d38>