EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:117286 - 2-[(1S,3R,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid

ChEBI IDCHEBI:117286
ChEBI Name2-[(1S,3R,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid
Stars
DownloadsMolfile
FormulaC22H21NO8
Net Charge0
Average Mass427.409
Monoisotopic Mass427.12672
SMILESO=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1
InChIInChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15-,19+,21+/m1/s1
InChIKeyFNDPGVQZUOXHHT-WAXPWZKESA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1S,3R,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid (CHEBI:117286) is a furopyran (CHEBI:74927)
Manual XrefsDatabases
LSM-28735LINCS