CHEBI:202751 - Guanacastepene

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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 Guanacastepene
ChEBI ID CHEBI:202751
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H30O5
Net Charge 0
Average Mass 374.477
Monoisotopic Mass 374.20932
InChI InChI=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
InChIKey KCPNSIPCHJTGHJ-MYHSIESUSA-N
SMILES O=C1C2=CC3=C(C=O)[C@@H](O)CC[C@@]3(C)CC[C@]2(C)[C@H]([C@H]1OC(=O)C)C(C)C
ChEBI Ontology
Outgoing 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
Manual Xref Database
8560244 ChemSpider
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