MiMeDB: Showing metabocard for (2E)-Tetradecenoyl-CoA (MMDBc0029747)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:57 UTC

Update Date

2022-08-31 17:16:37 UTC

MiMeDB ID

MMDBc0029747

Metabolite Identification

Common Name

(2E)-Tetradecenoyl-CoA

Description

(2E)-Tetradecenoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzymes acyl-CoA oxidase and Oxidoreductases [EC 1.3.3.6-1.3.99.-] and enzymes acyl-CoA dehydrogenase, long-chain-acyl-CoA dehydrogenase [EC 1.3.99.3-1.3.99.13];It is an intermediate in fatty acid elongation, being the substrate of the enzyme trans-2-enoyl-CoA reductase (NADPH) [EC 1.3.1.38]. (KEGG)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-Tetradecenoyl-coenzyme A	HMDB
trans-Tetra-dec-2-enoyl-CoA	HMDB
trans-Tetra-dec-2-enoyl-coa.	HMDB
trans-Tetra-dec-2-enoyl-coenzyme A	HMDB
trans-Tetra-dec-2-enoyl-coenzyme A.	HMDB
trans-Tetradec-2-enoyl-CoA	HMDB
trans-Tetradec-2-enoyl-coenzyme A	HMDB

Chemical Formula

C₃₅H₆₀N₇O₁₇P₃S

Average Molecular Weight

975.874

Monoisotopic Molecular Weight

975.297923755

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

38795-33-4

SMILES

Not Available

InChI Identifier

InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30?,34-/m1/s1

InChI Key

MBCVYCOKMMMWLX-IKUURZALSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76e151ca8>

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	Unknown
Fungi	Ascomycota	1	Human Feces	Unknown

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
Human Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

HMDB0003946

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023265

KNApSAcK ID

Not Available

Chemspider ID

4444333

KEGG Compound ID

C05273

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280767

PDB ID

Not Available

ChEBI ID

27721

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Miinalainen IJ, Chen ZJ, Torkko JM, Pirila PL, Sormunen RT, Bergmann U, Qin YM, Hiltunen JK: Characterization of 2-enoyl thioester reductase from mammals. An ortholog of YBR026p/MRF1'p of the yeast mitochondrial fatty acid synthesis type II. J Biol Chem. 2003 May 30;278(22):20154-61. doi: 10.1074/jbc.M302851200. Epub 2003 Mar 24. [PubMed:12654921 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for (2E)-Tetradecenoyl-CoA (MMDBc0029747)

MOL for #<Metabolite:0x00007f09201a9598>

3D MOL for #<Metabolite:0x00007f09201a9598>

3D SDF for #<Metabolite:0x00007f09201a9598>

3D-SDF for #<Metabolite:0x00007f09201a9598>

PDB for #<Metabolite:0x00007f09201a9598>

3D PDB for #<Metabolite:0x00007f09201a9598>

SMILES for #<Metabolite:0x00007f09201a9598>

INCHI for #<Metabolite:0x00007f09201a9598>

Structure for #<Metabolite:0x00007f09201a9598>

3D Structure for #<Metabolite:0x00007f09201a9598>