EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:228996 - 3,12-Diacetyl-8-benzoylingol

ChEBI IDCHEBI:228996
ChEBI Name3,12-Diacetyl-8-benzoylingol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H38O9
Net Charge0
Average Mass554.636
Monoisotopic Mass554.25158
SMILES[H][C@@]12[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@]1([H])C2(C)C)O4
InChIInChI=1S/C31H38O9/c1-15-13-31-27(38-19(5)33)16(2)14-30(31,40-31)26(35)17(3)24(37-18(4)32)21-22(29(21,6)7)25(23(15)34)39-28(36)20-11-9-8-10-12-20/h8-13,16-17,21-25,27,34H,14H2,1-7H3/b15-13+/t16-,17+,21-,22+,23+,24+,25-,27-,30-,31-/m0/s1
InChIKeyYFWGIVSXYIAUNL-UAPYRLHVSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
3,12-Diacetyl-8-benzoylingol (CHEBI:228996) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate