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

2024-10-17 08:29:47 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

Value	Source
(+)-1,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid	ChEBI
L-Ectoine	ChEBI
(4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate	Kegg
(+)-1,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylate	Generator
(4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid	Generator
1,4,5,6-tetrahydro-2-Methyl-4-pyrimidinecarboxylic acid	MeSH, HMDB
Ectoin	MeSH, HMDB
(4S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid	HMDB
(4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid	HMDB
(S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid	HMDB
Ectoine	HMDB
Pyrostatin B	HMDB
Pyrostatine B	HMDB

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

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Hydropyrimidine carboxylic acid derivative
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Imidolactam
Amidine
Carboxylic acid amidine
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:27592 )
carboxamidine (CHEBI:27592 )
1,4,5,6-tetrahydropyrimidines (CHEBI:27592 )

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

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

Metabolic Reactions

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	29	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; 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	Actinobacteria	15	Human ; Human feces

Exposure Sources

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

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 Blood	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Ectoine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27592

Food Biomarker Ontology

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:0x00007fdb48788220>

3D MOL for #<Metabolite:0x00007fdb48788220>

3D SDF for #<Metabolite:0x00007fdb48788220>

3D-SDF for #<Metabolite:0x00007fdb48788220>

PDB for #<Metabolite:0x00007fdb48788220>

3D PDB for #<Metabolite:0x00007fdb48788220>

SMILES for #<Metabolite:0x00007fdb48788220>

INCHI for #<Metabolite:0x00007fdb48788220>

Structure for #<Metabolite:0x00007fdb48788220>

3D Structure for #<Metabolite:0x00007fdb48788220>