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CHEBI:110235 - 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid

ChEBI IDCHEBI:110235
ChEBI Name2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid
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DownloadsMolfile
FormulaC20H20N2O6
Net Charge0
Average Mass384.388
Monoisotopic Mass384.13214
SMILESO=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1
InChIInChI=1S/C20H20N2O6/c23-10-17-19-15(7-13(27-17)8-18(24)25)14-6-12(3-4-16(14)28-19)22-20(26)11-2-1-5-21-9-11/h1-6,9,13,15,17,19,23H,7-8,10H2,(H,22,26)(H,24,25)/t13-,15-,17+,19+/m1/s1
InChIKeyPXUNXEMZTUASEH-OVLVRJBISA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid (CHEBI:110235) is a furopyran (CHEBI:74927)
Manual XrefsDatabases
LSM-21684LINCS