EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:101889 - 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester

ChEBI IDCHEBI:101889
ChEBI Name2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
Stars
DownloadsMolfile
FormulaC21H27NO7
Net Charge0
Average Mass405.447
Monoisotopic Mass405.17875
SMILESCOC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1
InChIInChI=1S/C21H27NO7/c1-26-19(24)10-14-9-16-15-8-13(22-21(25)12-4-6-27-7-5-12)2-3-17(15)29-20(16)18(11-23)28-14/h2-3,8,12,14,16,18,20,23H,4-7,9-11H2,1H3,(H,22,25)/t14-,16+,18-,20-/m0/s1
InChIKeyCYYYAXPAVULRAL-HUOQQOJOSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester (CHEBI:101889) is a furopyran (CHEBI:74927)
Manual XrefsDatabases
LSM-13250LINCS