EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:5529 - Gradolide

ChEBI IDCHEBI:5529
ChEBI NameGradolide
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC25H34O7
Net Charge0
Average Mass446.540
Monoisotopic Mass446.23045
SMILES[H][C@]12CC=C(C)[C@@]1([H])[C@]1([H])OC(=O)[C@@](C)(OC(=O)/C(C)=C\C)[C@]1([H])[C@@H](OC(=O)/C(C)=C\C)C[C@]2(C)O
InChIInChI=1S/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3/b13-8-,14-9-/t16-,17-,18+,19+,20-,24-,25-/m0/s1
InChIKeyBCRODGCGQKENCQ-SHQNSFORSA-N
ChEBI Ontology
Outgoing Relation(s)
Gradolide (CHEBI:5529) is a sesquiterpene lactone (CHEBI:37667)
Synonym  Source
GradolideKEGG COMPOUND
Manual XrefsDatabases
C09468KEGG COMPOUND
C00003294KNApSAcK
Registry NumbersSources
CAS:68852-48-2KEGG COMPOUND