CHEBI:220268 - Guanacastepene N

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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 N
ChEBI ID CHEBI:220268
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H28O6
Net Charge 0
Average Mass 388.460
Monoisotopic Mass 388.18859
InChI InChI=1S/C22H28O6/c1-10(2)14-19(27-11(3)23)17(25)16-18-15-13(20(26)28-18)12(24)6-7-21(15,4)8-9-22(14,16)5/h10,12,14,19,24H,6-9H2,1-5H3/t12-,14-,19+,21-,22+/m0/s1
InChIKey QCQNZSFRYFQBAE-WTBATMJQSA-N
SMILES O=C1OC2=C3C(=O)[C@H](OC(=O)C)[C@@H]([C@]3(CC[C@]4(C2=C1[C@@H](O)CC4)C)C)C(C)C
ChEBI Ontology
Outgoing Guanacastepene N (CHEBI:220268) is a carboxylic ester (CHEBI:33308)
Guanacastepene N (CHEBI:220268) is a ketone (CHEBI:17087)
IUPAC Name
[(4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate
Manual Xref Database
10156472 ChemSpider
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