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CHEBI:99079 - 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide

ChEBI IDCHEBI:99079
ChEBI Name2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
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DownloadsMolfile
FormulaC19H27N3O5
Net Charge0
Average Mass377.441
Monoisotopic Mass377.19507
SMILESCN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1
InChIInChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15+,16+,17-/m1/s1
InChIKeyJDHZCDHPHAWVKT-LTIDMASMSA-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(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide (CHEBI:99079) is a aromatic carboxylic acid (CHEBI:33859)
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide (CHEBI:99079) is a pyridinemonocarboxylic acid (CHEBI:26420)
Manual XrefsDatabases
LSM-10458LINCS