RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0137225 | |
|---|---|---|
| RefMet name | Octopine | |
| Systematic name | (2S)-2-(1-carboxyethylamino)-5-guanidino-pentanoic acid | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 246.132806 (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 | C9H18N4O4 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 68656 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5?,6-/m0/s1 | |
| InChIKey | IMXSCCDUAFEIOE-GDVGLLTNSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC(C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Organic acids | |
| Main Class | Amino acids and peptides | |
| Sub Class | Amino acids | |
| Distribution of Octopine 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 Octopine | |
| External Links | ||
| Pubchem CID | 440237 | |
| ChEBI ID | 177806 | |
| KEGG ID | C04137 | |
| HMDB ID | HMDB0255912 | |
| MetaCyc ID | CPD-309 | |
| Spectral data for Octopine standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
