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CHEBI:98523 - 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid

ChEBI IDCHEBI:98523
ChEBI Name2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid
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DownloadsMolfile
FormulaC22H21F3N2O6
Net Charge0
Average Mass466.412
Monoisotopic Mass466.13517
SMILESO=C(O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16+,18+,20-/m0/s1
InChIKeyRRHNJWQDAKAZMZ-UQWBFEFOSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid (CHEBI:98523) is a ureas (CHEBI:47857)
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