RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0153770 | |
|---|---|---|
| RefMet name | CAR 3:0;2Me | |
| Systematic name | 3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate | |
| Synonyms | PubChem Synonyms | |
| Sum Composition | CAR 4:0 | View other entries in RefMet with this sum composition |
| Exact mass | 231.147059 (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 | C11H21NO4 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 37397 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3 | |
| InChIKey | LRCNOZRCYBNMEP-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Fatty Acyls | |
| Main Class | Fatty esters | |
| Sub Class | Acyl carnitines | |
| Distribution of CAR 3:0;2Me 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 CAR 3:0;2Me | |
| External Links | ||
| Pubchem CID | 10177002 | |
| LIPID MAPS | LMFA07070075 | |
| ChEBI ID | 73017 | |
| HMDB ID | HMDB0000736 | |
| Chemspider ID | 8352507 | |
| Spectral data for CAR 3:0;2Me 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) | |
