MiMeDB: Showing metabocard for Hexanoic-acid

Microbial

Human

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2025-10-03 08:11:58 UTC

Update Date

2025-10-03 08:11:58 UTC

Metabolite ID

MMDBc0061448

Metabolite Identification

Common Name

Hexanoic-acid_L-isoleucine

Description

SCHEMBL6136152 belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on SCHEMBL6136152.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₁₂H₂₃NO₃

Average Mass

229.32

Monoisotopic Mass

229.167793605

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

WDPVKQWJFGLLGC-ONGXEEELSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	13	Human ; Human sputum; Human subgingival plaque; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human mucosa; Human saliva; Human urine; Human supragingival plaque; Human semen	Microbial culture
Bacteria/Eubacteria	Bacteroidetes	25	Human feces; Human stool; Human saliva; Human ; Human urine; Chicken ; Human vaginal fluid	Microbial culture
Bacteria/Eubacteria	Verrucomicrobia	1	Human feces; Human stool; Human ; Human urine	Microbial culture
Bacteria/Eubacteria	Actinobacteria	4	Human ; Human feces; Human stool; Human saliva; Human mucosa; Human urine; Human sputum; Human bronchial brush; Human nasopharyngeal swab	Microbial culture
Bacteria	Actinobacteria	12	Human ; Human feces; Human stool; Human saliva; Human mucosa; Human urine; Human sputum; Human bronchial brush; Human nasopharyngeal swab	Microbial culture
Bacteria	Firmicutes	9	Human stool; Human ; Human feces; Human subgingival plaque; Human saliva; Human supragingival plaque; Human mucosa; Human vaginal fluid	Microbial culture
Bacteria/Eubacteria	Firmicutes	25	Human stool; Human ; Human feces; Human subgingival plaque; Human saliva; Human supragingival plaque; Human mucosa; Human vaginal fluid	Microbial culture
Eukaryota/Fungi	Ascomycota	2	Human feces	Microbial culture
Bacteria/Eubacteria	Cyanobacteria	1		Microbial culture
Bacteria	Proteobacteria	15	Human ; Human sputum; Human subgingival plaque; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human mucosa; Human saliva; Human urine; Human supragingival plaque; Human semen	Microbial culture
Eukaryota	nah	1		Microbial culture
Bacteria/Eubacteria	nah	1	Human ; Human feces; Human sputum	Microbial culture
Bacteria/Eubacteria	Fusobacteria	2	Human feces; Human	Microbial culture

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

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

28880738

PDB ID

Not Available

ChEBI ID

Not Available

CMMC Knowledgebase

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Collaborative Microbial Metabolite Center Knowledgebase [Link]

Showing metabocard for Hexanoic-acid_L-isoleucine (MMDBc0061448)

MOL for #<Metabolite:0x00007fd43445be50>

3D MOL for #<Metabolite:0x00007fd43445be50>

3D SDF for #<Metabolite:0x00007fd43445be50>

3D-SDF for #<Metabolite:0x00007fd43445be50>

PDB for #<Metabolite:0x00007fd43445be50>

3D PDB for #<Metabolite:0x00007fd43445be50>

SMILES for #<Metabolite:0x00007fd43445be50>

INCHI for #<Metabolite:0x00007fd43445be50>

Structure for #<Metabolite:0x00007fd43445be50>

3D Structure for #<Metabolite:0x00007fd43445be50>