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CHEBI:202751 - Guanacastepene

ChEBI IDCHEBI:202751
ChEBI NameGuanacastepene
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O5
Net Charge0
Average Mass374.477
Monoisotopic Mass374.20932
SMILESCC(=O)O[C@H]1C(=O)C2=CC3=C(C=O)[C@@H](O)CC[C@@]3(C)CC[C@]2(C)[C@H]1C(C)C
InChIInChI=1S/C22H30O5/c1-12(2)18-20(27-13(3)24)19(26)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10-12,17-18,20,25H,6-9H2,1-5H3/t17-,18-,20+,21-,22-/m0/s1
InChIKeyKCPNSIPCHJTGHJ-MYHSIESUSA-N
ChEBI Ontology
Outgoing Relation(s)
Guanacastepene (CHEBI:202751) is a carboxylic ester (CHEBI:33308)
Guanacastepene (CHEBI:202751) is a ketone (CHEBI:17087)
IUPAC Name 
[(2R,3R,3aR,5aR,8S)-9-ormyl-8-hydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[]azulen-2-yl] acetate
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8560244ChemSpider