EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:99399 - 2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester

ChEBI IDCHEBI:99399
ChEBI Name2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
Stars
DownloadsMolfile
FormulaC21H28N2O6
Net Charge0
Average Mass404.463
Monoisotopic Mass404.19474
SMILESCOC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16+,18+,20-/m1/s1
InChIKeyKXSIODNMTPRENB-VKSDOSABSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester (CHEBI:99399) is a furopyran (CHEBI:74927)
Manual XrefsDatabases
LSM-10778LINCS