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:
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) | |
