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CHEBI:127612 - 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide

ChEBI IDCHEBI:127612
ChEBI Name2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
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DownloadsMolfile
FormulaC21H29N3O5
Net Charge0
Average Mass403.479
Monoisotopic Mass403.21072
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccn2)O1)NC1CCC1
InChIInChI=1S/C21H29N3O5/c25-15-11-24(21(27)17-6-1-2-9-22-17)18-8-7-16(29-19(18)13-28-12-15)10-20(26)23-14-4-3-5-14/h1-2,6,9,14-16,18-19,25H,3-5,7-8,10-13H2,(H,23,26)/t15-,16+,18+,19-/m1/s1
InChIKeyPBSPTXLCKNYIOO-KCITZHQASA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide (CHEBI:127612) is a aromatic carboxylic acid (CHEBI:33859)
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide (CHEBI:127612) is a pyridinemonocarboxylic acid (CHEBI:26420)
Manual XrefsDatabases
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