MiMeDB: Showing metabocard for Echinenone (MMDBc0014299)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:22:13 UTC

Update Date

2022-08-12 19:59:45 UTC

Metabolite ID

MMDBc0014299

Metabolite Identification

Common Name

Echinenone

Description

echinenone, also known as aphanin or myoxanthin, belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, echinenone is considered to be an isoprenoid lipid molecule. echinenone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Keto-beta-carotene	ChEBI
4-oxo-beta-Carotene	ChEBI
Aphanin	ChEBI
Myoxanthin	ChEBI
beta,beta-Caroten-4-one	Kegg
4-Keto-b-carotene	Generator
4-Keto-β-carotene	Generator
4-oxo-b-Carotene	Generator
4-oxo-Β-carotene	Generator
b,b-Caroten-4-one	Generator
Β,β-caroten-4-one	Generator
9'-cis-Echinenone	MeSH

Molecular Formula

C₄₀H₅₄O

Average Mass

550.871

Monoisotopic Mass

550.417466359

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+

InChI Key

QXNWZXMBUKUYMD-QQGJMDNJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

carotenone (CHEBI:4746 )
C40 isoprenoids (tetraterpenes) (C08592 )
C40 isoprenoids (tetraterpenes) (LMPR01070060 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View

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

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

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
MMDBr0025570	beta-Carotene	Echinenone	Beta-carotene ketolase	Conversion of beta-carotene to canthaxanthin via echinenone	RHEA	34755880
MMDBr0025571	Echinenone	Canthaxanthin	Beta-carotene ketolase	Conversion of beta-carotene to canthaxanthin via echinenone	RHEA	34755880

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
Bacteria	Actinobacteria	2	Human urine; Human feces	Metabolic reconstruction; Microbial culture
Bacteria/Eubacteria	Proteobacteria	1		Metabolic reconstruction
Bacteria	nah	2		Metabolic reconstruction

Exposure Sources

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00000925

Chemspider ID

Not Available

KEGG Compound ID

C08592

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Echinenone

METLIN ID

Not Available

PubChem Compound

5281236

PDB ID

Not Available

ChEBI ID

4746

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for Echinenone (MMDBc0014299)

MOL for #<Metabolite:0x00007f2a882e9078>

3D MOL for #<Metabolite:0x00007f2a882e9078>

3D SDF for #<Metabolite:0x00007f2a882e9078>

3D-SDF for #<Metabolite:0x00007f2a882e9078>

PDB for #<Metabolite:0x00007f2a882e9078>

3D PDB for #<Metabolite:0x00007f2a882e9078>

SMILES for #<Metabolite:0x00007f2a882e9078>

INCHI for #<Metabolite:0x00007f2a882e9078>

Structure for #<Metabolite:0x00007f2a882e9078>

3D Structure for #<Metabolite:0x00007f2a882e9078>