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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3,12-Diacetyl-8-benzoylingol
ChEBI ID CHEBI:228996
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H38O9
Net Charge 0
Average Mass 554.636
Monoisotopic Mass 554.25158
InChI InChI=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
InChIKey YFWGIVSXYIAUNL-UAPYRLHVSA-N
SMILES O1[C@@]23[C@@]1([C@@H](OC(=O)C)[C@H](C2)C)C=C([C@@H](O)[C@@H](OC(=O)C4=CC=CC=C4)[C@]5([C@](C5(C)C)([C@H](OC(=O)C)[C@H](C3=O)C)[H])[H])C
Metabolite of Species Details
Zea mays (NCBI:txid4577) Found in exometabolome See: MetaboLights Study
ChEBI Ontology
Outgoing 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