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CHEBI:9042 - Saupirin

ChEBI IDCHEBI:9042
ChEBI NameSaupirin
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC19H22O6
Net Charge0
Average Mass346.379
Monoisotopic Mass346.14164
SMILESC=C(CO)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12
InChIInChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2
InChIKeyKHSCYOFDKADJDJ-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Saupirin (CHEBI:9042) is a sesquiterpene lactone (CHEBI:37667)
Synonym  Source
SaupirinKEGG COMPOUND
Manual XrefsDatabases
C09547KEGG COMPOUND
C00003366KNApSAcK
HMDB0036423HMDB
Registry NumbersSources
CAS:35932-39-9KEGG COMPOUND