MiMeDB: Showing metabocard for (2E)-oct-2-enedioic acid (MMDBc0050229)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 19:52:23 UTC

Update Date

2022-09-01 02:17:53 UTC

Metabolite ID

MMDBc0050229

Metabolite Identification

Common Name

(2E)-oct-2-enedioic acid

Description

2-Octenedioic acid is an unsaturated dicarboxylic acid found in the urine of persons with abnormal fatty acid metabolism, such as patients with Dicarboxylic aciduria (PMID 2094705 , 2614263 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Octenedioate	Generator
1-Hexene-1,6-dicarboxylate	HMDB
1-Hexene-1,6-dicarboxylic acid	HMDB
(2E)-Oct-2-enedioate	HMDB

Molecular Formula

C₈H₁₂O₄

Average Mass

172.1785

Monoisotopic Mass

172.073558872

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+

InChI Key

BNTPVRGYUHJFHN-HWKANZROSA-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
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

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	Evidence Type	Host and Biospecimen	Data Source	Reference
Medium Chain Acyl-CoA Dehydrogenase Deficiency	Association	Human Urine	HMDB	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)
Medium Chain Acyl-CoA Dehydrogenase Deficiency	Association	Human Urine	HMDB	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)
Medium Chain Acyl-CoA Dehydrogenase Deficiency	Association	Human Urine	HMDB	Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003
Medium Chain Acyl-CoA Dehydrogenase Deficiency	Association	Human Urine	HMDB	Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	7			Adult (>18 years old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)
Human	Detected and Quantified	125.00	0.00	250.00	Children (1-13 years old)	Both	Medium chain acyl-CoA dehydrogenase deficiency (MCAD)	HMDB	MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)
Human	Detected and Quantified		0	1	Newborn (0-30 days old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003
Human	Detected and Quantified		0	2.8	Children (1-13 years old)	Both	Medium Chain Acyl-CoA Dehydrogenase Deficiency	HMDB	Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003
Human	Detected but not Quantified							HMDB

External Links

HMDB ID

HMDB0000341

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021965

KNApSAcK ID

C00007508

Chemspider ID

4800646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5330

PubChem Compound

6079438

PDB ID

Not Available

ChEBI ID

89192

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Pitt JJ: Gas chromatographic-mass spectrometric characterisation of unsaturated dicarboxylic acids in urine. J Chromatogr. 1990 Dec 14;534:182-9. doi: 10.1016/s0378-4347(00)82160-x. [PubMed:2094705 ]
Jin SJ, Tserng KY: Identification of isomeric unsaturated medium-chain dicarboxylic acids in human urine. J Lipid Res. 1989 Oct;30(10):1611-9. [PubMed:2614263 ]

Showing metabocard for (2E)-oct-2-enedioic acid (MMDBc0050229)

MOL for #<Metabolite:0x00007f121c024088>

3D MOL for #<Metabolite:0x00007f121c024088>

3D SDF for #<Metabolite:0x00007f121c024088>

3D-SDF for #<Metabolite:0x00007f121c024088>

PDB for #<Metabolite:0x00007f121c024088>

3D PDB for #<Metabolite:0x00007f121c024088>

SMILES for #<Metabolite:0x00007f121c024088>

INCHI for #<Metabolite:0x00007f121c024088>

Structure for #<Metabolite:0x00007f121c024088>

3D Structure for #<Metabolite:0x00007f121c024088>