MiMeDB: Showing metabocard for (2E)-Hexadecenoyl-CoA (MMDBc0029746)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:55 UTC

Update Date

2022-12-15 22:51:48 UTC

MiMeDB ID

MMDBc0029746

Metabolite Identification

Common Name

(2E)-Hexadecenoyl-CoA

Description

(2E)-Hexadecenoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzyme enoyl-CoA hydratase [EC:4.2.1.17]. It is also the substrate of the enzyme trans-2-enoyl-CoA reductase [EC:1.3.1.38], in fatty acid elongation. (PMID: 1278159 , KEGG)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-C16:1 N-14-CoA	ChEBI
(e)-Hexadec-2-enoyl-CoA tetraanion	ChEBI
(e)-Hexadec-2-enoyl-coenzyme A tetraanion	ChEBI
(e)-Hexadec-2-enoyl-coenzyme A(4-)	ChEBI
trans-2-Hexadecenoyl-CoA(4-)	ChEBI
trans-2-Hexadecenoyl-coenzyme A tetraanion	ChEBI
trans-2-Hexadecenoyl-coenzyme A(4-)	ChEBI
trans-C16:1 N-14-CoA	ChEBI
trans-Hexadec-2-enoyl-CoA(4-)	ChEBI
(2E)-Hexadecenoyl-coenzyme A	HMDB
trans-2-Hexadecenoyl-CoA	HMDB
trans-2-Hexadecenoyl-coenzyme A	HMDB

Chemical Formula

C₃₇H₆₀N₇O₁₇P₃S

Average Molecular Weight

999.895

Monoisotopic Molecular Weight

999.297923755

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

4460-95-1

SMILES

Not Available

InChI Identifier

InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1

InChI Key

JUPAQFRKPHPXLD-MSHHSVQMSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monounsaturated fatty acyl-CoA(4-) (CHEBI:61526 )

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

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	140	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction
	Firmicutes	105	Pig ; Human Feces; Human	Metabolic reconstruction
	Actinobacteria	55	Human Feces; Human	Metabolic reconstruction;
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Bacteroidetes	11	Human Feces; Human	Metabolic reconstruction
	Synergistetes	1	Human Feces	Metabolic reconstruction
	Fusobacteria	2	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	1	Human Feces	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	1

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023264

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD0-2117

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479321

PDB ID

Not Available

ChEBI ID

61526

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hinsch W, Klages C, Seubert W: On the mechanism of malonyl-CoA-independent fatty-acid synthesis. Different properties of the mitochondrial chain elongation and enoylCoA reductase in various tissues. Eur J Biochem. 1976 Apr 15;64(1):45-55. doi: 10.1111/j.1432-1033.1976.tb10273.x. [PubMed:1278159 ]

Showing metabocard for (2E)-Hexadecenoyl-CoA (MMDBc0029746)

MOL for #<Metabolite:0x000055b76e20e740>

3D MOL for #<Metabolite:0x000055b76e20e740>

3D SDF for #<Metabolite:0x000055b76e20e740>

3D-SDF for #<Metabolite:0x000055b76e20e740>

PDB for #<Metabolite:0x000055b76e20e740>

3D PDB for #<Metabolite:0x000055b76e20e740>

SMILES for #<Metabolite:0x000055b76e20e740>

INCHI for #<Metabolite:0x000055b76e20e740>

Structure for #<Metabolite:0x000055b76e20e740>

3D Structure for #<Metabolite:0x000055b76e20e740>