MiMeDB: Showing metabocard for 2-hydroxyoctanoic acid (MMDBc0054174)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:57:23 UTC

Update Date

2024-10-15 21:32:55 UTC

Metabolite ID

MMDBc0054174

Metabolite Identification

Common Name

2-hydroxyoctanoic acid

Description

Hydroxyoctanoic acid medium chain substrate of the 2-hydroxy acid oxidases associated with the 3 distinct human 2-hydroxy acid oxidase genes, HAOX1, HAOX2, and HAOX3. (PMID: 10777549 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxycaprylic acid	ChEBI
alpha-Hydroxyoctanoic acid	ChEBI
2-Hydroxycaprylate	Generator
a-Hydroxyoctanoate	Generator
a-Hydroxyoctanoic acid	Generator
alpha-Hydroxyoctanoate	Generator
Α-hydroxyoctanoate	Generator
Α-hydroxyoctanoic acid	Generator
Hydroxyoctanoate	Generator
2-Hydroxyoctanoate	HMDB
2-Hydroxyoctanoic acid	HMDB
a-Hydroxy-N-caprylate	HMDB
a-Hydroxy-N-caprylic acid	HMDB
a-Hydroxycaprylate	HMDB
a-Hydroxycaprylic acid	HMDB
alpha-Hydroxy-N-caprylate	HMDB
alpha-Hydroxy-N-caprylic acid	HMDB
alpha-Hydroxycaprylate	HMDB
alpha-Hydroxycaprylic acid	HMDB
DL-2-Hydroxycaprylate	HMDB
DL-2-Hydroxycaprylic acid	HMDB
DL-2-Hydroxyoctanoate	HMDB
DL-2-Hydroxyoctanoic acid	HMDB
alpha-HCA acid	HMDB
2-Hydroxy caprylate	HMDB

Molecular Formula

C₈H₁₆O₃

Average Mass

160.2108

Monoisotopic Mass

160.109944378

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)

InChI Key

JKRDADVRIYVCCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hydroxy fatty acid (CHEBI:86543 )
Hydroxy fatty acids (LMFA01050020 )

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
Saliva

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	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
Eukaryota/Fungi	Ascomycota	1
Bacteria	Firmicutes	3	Human ; Human vaginal fluid; Human mucosa; Human feces

Exposure Sources

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050

External Links

HMDB ID

HMDB0000711

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022197

KNApSAcK ID

Not Available

Chemspider ID

84994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5679

PubChem Compound

94180

PDB ID

Not Available

ChEBI ID

86543

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Duran M, Wanders RJ, de Jager JP, Dorland L, Bruinvis L, Ketting D, Ijlst L, van Sprang FJ: 3-Hydroxydicarboxylic aciduria due to long-chain 3-hydroxyacyl-coenzyme A dehydrogenase deficiency associated with sudden neonatal death: protective effect of medium-chain triglyceride treatment. Eur J Pediatr. 1991 Jan;150(3):190-5. doi: 10.1007/BF01963564. [PubMed:2044590 ]
Jones JM, Morrell JC, Gould SJ: Identification and characterization of HAOX1, HAOX2, and HAOX3, three human peroxisomal 2-hydroxy acid oxidases. J Biol Chem. 2000 Apr 28;275(17):12590-7. doi: 10.1074/jbc.275.17.12590. [PubMed:10777549 ]

Showing metabocard for 2-hydroxyoctanoic acid (MMDBc0054174)

MOL for #<Metabolite:0x00007fdb400222b8>

3D MOL for #<Metabolite:0x00007fdb400222b8>

3D SDF for #<Metabolite:0x00007fdb400222b8>

3D-SDF for #<Metabolite:0x00007fdb400222b8>

PDB for #<Metabolite:0x00007fdb400222b8>

3D PDB for #<Metabolite:0x00007fdb400222b8>

SMILES for #<Metabolite:0x00007fdb400222b8>

INCHI for #<Metabolite:0x00007fdb400222b8>

Structure for #<Metabolite:0x00007fdb400222b8>

3D Structure for #<Metabolite:0x00007fdb400222b8>