CHEBI:168142 - 11-KETOROCKOGENIN ACETATE

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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 11-KETOROCKOGENIN ACETATE
ChEBI ID CHEBI:168142
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H46O7
Net Charge 0
Average Mass 530.702
Monoisotopic Mass 530.32435
InChI InChI=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
InChIKey SJZHCCUPAKHVFK-VSXUVRPXSA-N
SMILES O1[C@@]2([C@@]([C@@]3(C(C4C([C@@]5([C@@](CC4)(C[C@@H](OC(=O)C)CC5)[H])C)C(=O)[C@H]3OC(=O)C)C2)C)([C@@H]([C@]16OCC(CC6)C)C)[H])[H]
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
5140763 ChemSpider
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