RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0033341
RefMet name	Ectoine
Systematic name	(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	142.074228 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H10N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51381 (Download molfile/View MW Metabolite Database details)
InChI	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
InChIKey	WQXNXVUDBPYKBA-YFKPBYRVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=N[C@@H](CCN1)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Hydropyrimidines
Distribution of Ectoine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Ectoine
External Links
Pubchem CID	126041
ChEBI ID	27592
KEGG ID	C06231
HMDB ID	HMDB0240650
EPA CompTox	DTXCID90817285
NPAtlas DB	NP024861
Spectral data for Ectoine standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)