EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:9602 - Tingenone

ChEBI IDCHEBI:9602
ChEBI NameTingenone
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC28H36O3
Net Charge0
Average Mass420.593
Monoisotopic Mass420.26645
SMILES[H][C@@]12C[C@@H](C)C(=O)C[C@]1(C)CC[C@@]1(C)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@]21C
InChIInChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1
InChIKeyWSTYNZDAOAEEKG-QSPBTJQRSA-N
ChEBI Ontology
Outgoing Relation(s)
Tingenone (CHEBI:9602) is a cyclohexanones (CHEBI:23482)
Synonym  Source
TingenoneKEGG COMPOUND
Manual XrefsDatabases
C08638KEGG COMPOUND
C00003759KNApSAcK
Registry NumbersSources
CAS:50802-21-6KEGG COMPOUND