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CHEBI:169915 - Sorafenib beta-D-Glucuronide

ChEBI IDCHEBI:169915
ChEBI NameSorafenib beta-D-Glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H24ClF3N4O9
Net Charge0
Average Mass640.955
Monoisotopic Mass640.11839
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccn1
InChIInChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)/t19-,20-,21+,22-,24+/m0/s1
InChIKeyHALZWBPBJOJUOZ-QMDPOKHVSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Sorafenib beta-D-Glucuronide (CHEBI:169915) is a N-glycosyl compound (CHEBI:21731)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[4-chloro-N-[[4-[2-(methylcarbamoyl)pyridin-4-yl]oxyphenyl]carbamoyl]-3-(triluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
30778599ChemSpider
HMDB0060872HMDB