EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
| Formula | C21H22N2O5S |
| Net Charge | 0 |
| Average Mass | 414.483 |
| Monoisotopic Mass | 414.12494 |
| SMILES | CCOc1ccc2ccccc2c1NC(=O)[C@@H]1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12 |
| InChI | InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)15(13)22-17(24)14-18(25)23-16(20(26)27)21(2,3)29-19(14)23/h5-10,14,16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t14-,16?,19-/m1/s1 |
| InChIKey | PLIGJUHHTJAZTH-WDOBJEIGSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (5R,6R)-6-[[(2-ethoxy-1-naphthalenyl)amino]-oxomethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CHEBI:103834) is a naphthalenes (CHEBI:25477) |
| Manual Xrefs | Databases |
|---|---|
| LSM-15181 | LINCS |