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CHEBI:168142 - 11-KETOROCKOGENIN ACETATE

Default Structure
ChEBI IDCHEBI:168142
ChEBI Name11-KETOROCKOGENIN ACETATE
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O7
Net Charge0
Average Mass530.702
Monoisotopic Mass530.32435
SMILES[H][C@@]12CCC3C(C(=O)[C@@H](OC(C)=O)[C@@]4(C)C3C[C@]3([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@@]34[H])[C@@]1(C)CC[C@H](OC(C)=O)C2
InChIInChI=1S/C31H46O7/c1-16-9-12-31(35-15-16)17(2)25-24(38-31)14-23-22-8-7-20-13-21(36-18(3)32)10-11-29(20,5)26(22)27(34)28(30(23,25)6)37-19(4)33/h16-17,20-26,28H,7-15H2,1-6H3/t16?,17-,20-,21-,22?,23?,24-,25-,26?,28+,29-,30-,31+/m0/s1
InChIKeySJZHCCUPAKHVFK-VSXUVRPXSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
11-KETOROCKOGENIN ACETATE (CHEBI:168142) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(4S,6R,7S,8R,9S,10S,13S,16S,18S)-10-acetyloxy-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
Manual XrefsDatabases
5140763ChemSpider