EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:99939 - 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide

Default Structure
ChEBI IDCHEBI:99939
ChEBI Name2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
Stars
DownloadsMolfile
FormulaC19H29N3O4
Net Charge0
Average Mass363.458
Monoisotopic Mass363.21581
SMILESCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccncc2)O1
InChIInChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16-,17-,18+/m0/s1
InChIKeyMKIQWJGRPCGZSV-XLAORIBOSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide (CHEBI:99939) is a aralkylamine (CHEBI:18000)
Manual XrefsDatabases
LSM-11318LINCS