MiMeDB: Showing metabocard for Ectoine (MMDBc0000763)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:54:25 UTC

Update Date

2022-08-31 06:12:04 UTC

Metabolite ID

MMDBc0000763

Metabolite Identification

Common Name

Ectoine

Description

Ectoine belongs to the class of organic compounds known as alpha-amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Ectoine has been identified in urine (PMID: 22409530 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₆H₁₀N₂O₂

Average Mass

142.1558

Monoisotopic Mass

142.074227574

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

InChI Key

WQXNXVUDBPYKBA-YFKPBYRVSA-N

Chemical Taxonomy

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

Not Available

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
MMDBp0055210	L-ectoine synthase	Enzyme	B4R981	Phenylobacterium zucineum (strain HLK1).

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	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	Proteobacteria	27	Human ; Human feces; Human feces; pleural fluid plaque; bal; Turkey ; Cattle	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Firmicutes	8	Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria/NULL	Proteobacteria	2	Human ; Human feces; Human feces; pleural fluid plaque; bal; Turkey ; Cattle	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Actinobacteria	15	Human ; Human feces

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
Human Urine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	22409530
Human	Detected but not Quantified									HMDB

External Links

Not Available

General References

Zhang T, Creek DJ, Barrett MP, Blackburn G, Watson DG: Evaluation of coupling reversed phase, aqueous normal phase, and hydrophilic interaction liquid chromatography with Orbitrap mass spectrometry for metabolomic studies of human urine. Anal Chem. 2012 Feb 21;84(4):1994-2001. doi: 10.1021/ac2030738. Epub 2012 Feb 1. [PubMed:22409530 ]
Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]

Showing metabocard for Ectoine (MMDBc0000763)

MOL for #<Metabolite:0x0000560be2455468>

3D MOL for #<Metabolite:0x0000560be2455468>

3D SDF for #<Metabolite:0x0000560be2455468>

3D-SDF for #<Metabolite:0x0000560be2455468>

PDB for #<Metabolite:0x0000560be2455468>

3D PDB for #<Metabolite:0x0000560be2455468>

SMILES for #<Metabolite:0x0000560be2455468>

INCHI for #<Metabolite:0x0000560be2455468>

Structure for #<Metabolite:0x0000560be2455468>

3D Structure for #<Metabolite:0x0000560be2455468>