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

MiMeDB 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

Chemical Formula

C₆H₁₀N₂O₂

Average Molecular Weight

142.1558

Monoisotopic Molecular Weight

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

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

Proteins

#<MetaboliteProteinLink:0x000055b76dd93b70>

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	27	Human ; Turkey ; Cattle	Indirect association between microbiota composition and metabolites measured in host biospecimen;
	Firmicutes	8	Human Feces	Indirect association between microbiota composition and metabolites measured in host biospecimen;
NULL	Proteobacteria	2
	Actinobacteria	15	Human ; Human Feces

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

External Links

Not Available

References

Synthesis Reference

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:0x000055b76dcd28f8>

3D MOL for #<Metabolite:0x000055b76dcd28f8>

3D SDF for #<Metabolite:0x000055b76dcd28f8>

3D-SDF for #<Metabolite:0x000055b76dcd28f8>

PDB for #<Metabolite:0x000055b76dcd28f8>

3D PDB for #<Metabolite:0x000055b76dcd28f8>

SMILES for #<Metabolite:0x000055b76dcd28f8>

INCHI for #<Metabolite:0x000055b76dcd28f8>

Structure for #<Metabolite:0x000055b76dcd28f8>

3D Structure for #<Metabolite:0x000055b76dcd28f8>