MiMeDB: Showing metabocard for hydroxyl diethyl succinate (MMDBc0033445)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:48:54 UTC

Update Date

2024-04-30 20:09:31 UTC

Metabolite ID

MMDBc0033445

Metabolite Identification

Common Name

hydroxyl diethyl succinate

Description

Diethyl L-malate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Diethyl L-malate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Diethyl L-malate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diethyl L-malic acid	Generator
Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester	HMDB
Butanedioic acid, hydroxy-, diethyl ester	HMDB
Diethyl (1)-malate	HMDB
Diethyl hydroxybutanedioate	HMDB
Diethyl hydroxybutanoate	HMDB
Diethyl malate	HMDB
Ethyl DL-malate	HMDB
Ethyl malate	HMDB
Ethyl-DL-malate	HMDB
Hydroxy-diethyl ester(.+/-.)-butanedioic acid	HMDB
L-(-)-Malic acid diethyl ester	HMDB
Malic acid, diethyl ester	HMDB
Diethyl malate, (R)-isomer	MeSH, HMDB
Diethyl malate, (+-)-isomer	MeSH, HMDB
Diethyl malate, (S)-isomer	MeSH, HMDB
Diethyl malic acid	Generator
Diethyl D-malic acid	Generator

Molecular Formula

C₈H₁₄O₅

Average Mass

190.1938

Monoisotopic Mass

190.084123558

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

InChI Key

VKNUORWMCINMRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

malate ester (CHEBI:87368 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Metabolic Reactions

Not Available

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; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	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

HMDB0040220

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019933

KNApSAcK ID

Not Available

Chemspider ID

22619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24197

PDB ID

Not Available

ChEBI ID

87368

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Patel S, Shibamoto T: Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine. J Agric Food Chem. 2002 Sep 25;50(20):5649-53. doi: 10.1021/jf020337f. [PubMed:12236692 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for hydroxyl diethyl succinate (MMDBc0033445)

MOL for #<Metabolite:0x00007f47044ad650>

3D MOL for #<Metabolite:0x00007f47044ad650>

3D SDF for #<Metabolite:0x00007f47044ad650>

3D-SDF for #<Metabolite:0x00007f47044ad650>

PDB for #<Metabolite:0x00007f47044ad650>

3D PDB for #<Metabolite:0x00007f47044ad650>

SMILES for #<Metabolite:0x00007f47044ad650>

INCHI for #<Metabolite:0x00007f47044ad650>

Structure for #<Metabolite:0x00007f47044ad650>

3D Structure for #<Metabolite:0x00007f47044ad650>