MiMeDB: Showing metabocard for (17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid (MMDBc0054764)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:34:05 UTC

Update Date

2022-08-12 20:09:04 UTC

MiMeDB ID

MMDBc0054764

Metabolite Identification

Common Name

(17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid

Description

(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate, also known as (17S)-hpdha(1-) or (17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review very few articles have been published on (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(17S)-HPDHA(1-)	ChEBI
(17S)-HPDoHE(1-)	ChEBI
(17S)-Hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoate	ChEBI
(4Z,7Z,10Z,13Z,15E,17S,19Z)-Hydroperoxydocosahexaenoate	ChEBI
(17S)-Hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid	Generator
(4Z,7Z,10Z,13Z,15E,17S,19Z)-Hydroperoxydocosahexaenoic acid	Generator
(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-Hydroperoxydocosa-4,7,10,13,15,19-hexaenoic acid	Generator

Chemical Formula

C₂₂H₃₁O₄

Average Molecular Weight

359.487

Monoisotopic Molecular Weight

359.222783058

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1

InChI Key

BNHQALRBDJVUQB-YTQNUIGOSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Hydroperoxy fatty acid
Unsaturated fatty acid
Allylic hydroperoxide
Carboxylic acid salt
Hydroperoxide
Carboxylic acid derivative
Carboxylic acid
Alkyl hydroperoxide
Monocarboxylic acid or derivatives
Peroxol
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

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

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
	Proteobacteria	1	Human

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

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

58827269

KEGG Compound ID

Not Available

BioCyc ID

CPD66-80

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91819960

PDB ID

Not Available

ChEBI ID

133795

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 (17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid (MMDBc0054764)

MOL for #<Metabolite:0x000055b76d0dfd70>

3D MOL for #<Metabolite:0x000055b76d0dfd70>

3D SDF for #<Metabolite:0x000055b76d0dfd70>

3D-SDF for #<Metabolite:0x000055b76d0dfd70>

PDB for #<Metabolite:0x000055b76d0dfd70>

3D PDB for #<Metabolite:0x000055b76d0dfd70>

SMILES for #<Metabolite:0x000055b76d0dfd70>

INCHI for #<Metabolite:0x000055b76d0dfd70>

Structure for #<Metabolite:0x000055b76d0dfd70>

3D Structure for #<Metabolite:0x000055b76d0dfd70>