EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:6696 - Marrubiin

ChEBI IDCHEBI:6696
ChEBI NameMarrubiin
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC20H28O4
Net Charge0
Average Mass332.440
Monoisotopic Mass332.19876
SMILES[H][C@@]12[C@]3(C)CCC[C@]1(C)C(=O)O[C@]2([H])C[C@@H](C)[C@]3(O)CCc1ccoc1
InChIInChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
InChIKeyHQLLRHCTVDVUJB-OBHOOXMTSA-N
ChEBI Ontology
Outgoing Relation(s)
Marrubiin (CHEBI:6696) is a γ-lactone (CHEBI:37581)
Synonym  Source
MarrubiinKEGG COMPOUND
Manual XrefsDatabases
C09128KEGG COMPOUND
C00003452KNApSAcK
Registry NumbersSources
CAS:465-92-9KEGG COMPOUND