MiMeDB: Showing metabocard for (+)-7-iso-jasmonic acid methyl ester (MMDBc0015311)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:09:58 UTC

Update Date

2022-08-31 06:39:08 UTC

Metabolite ID

MMDBc0015311

Metabolite Identification

Common Name

(+)-7-iso-jasmonic acid methyl ester

Description

methyl (+)-7-isojasmonate, also known as (1R,2S)-methyl jasmonate or methyl 7-epi-jasmonic acid, belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. Based on a literature review very few articles have been published on methyl (+)-7-isojasmonate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-7-Isojasmonic acid methyl ester	ChEBI
(1R,2S)-Methyl jasmonate	ChEBI
(3R,7S)-Methyl jasmonate	ChEBI
Methyl 7-epi-jasmonate	ChEBI
(+)-7-Isojasmonate methyl ester	Generator
(1R,2S)-Methyl jasmonic acid	Generator
(3R,7S)-Methyl jasmonic acid	Generator
Methyl 7-epi-jasmonic acid	Generator
Methyl (+)-7-isojasmonic acid	Generator
Methyl epijasmonic acid	Generator
Jasmonic acid methyl ester	MeSH
Methyl jasmonate	MeSH
3-oxo-2-(2-Pentenyl)cyclopentaneacetic acid methyl ester	MeSH

Molecular Formula

C₁₃H₂₀O₃

Average Mass

224.2961

Monoisotopic Mass

224.141244506

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1

InChI Key

GEWDNTWNSAZUDX-KWKBKKAHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Jasmonic acids

Alternative Parents

Substituents

Jasmonic acid
Methyl ester
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

methyl ester (CHEBI:25242 )
jasmonate ester (CHEBI:25242 )
Jasmonic acids (C16318 )
Jasmonic acids (LMFA02020016 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Not Available

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
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Food Exposures

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

HMDB0301800

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001424

KNApSAcK ID

Not Available

Chemspider ID

4933379

KEGG Compound ID

C16318

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6427970

PDB ID

Not Available

ChEBI ID

25242

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for (+)-7-iso-jasmonic acid methyl ester (MMDBc0015311)

MOL for #<Metabolite:0x0000560be0881f70>

3D MOL for #<Metabolite:0x0000560be0881f70>

3D SDF for #<Metabolite:0x0000560be0881f70>

3D-SDF for #<Metabolite:0x0000560be0881f70>

PDB for #<Metabolite:0x0000560be0881f70>

3D PDB for #<Metabolite:0x0000560be0881f70>

SMILES for #<Metabolite:0x0000560be0881f70>

INCHI for #<Metabolite:0x0000560be0881f70>

Structure for #<Metabolite:0x0000560be0881f70>

3D Structure for #<Metabolite:0x0000560be0881f70>