CHEBI:199299 - Guanacastepene E

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ChEBI Name Guanacastepene E
ChEBI ID CHEBI:199299
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H32O5
Net Charge 0
Average Mass 376.493
Monoisotopic Mass 376.22497
InChI InChI=1S/C22H32O5/c1-11(2)15-20(27-12(3)23)18(25)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,14-15,17,19-20,24H,6-10H2,1-5H3/t14-,15-,17+,19-,20+,21-,22+/m0/s1
InChIKey NGFGTILXQGWJEE-RTUSAJHPSA-N
SMILES O=C1[C@H](OC(=O)C)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4O)(C)CC2)C
ChEBI Ontology
Outgoing Guanacastepene E (CHEBI:199299) is a carboxylic ester (CHEBI:33308)
Guanacastepene E (CHEBI:199299) is a ketone (CHEBI:17087)
IUPAC Name
[(1R,2S,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate
Manual Xref Database
9842696 ChemSpider
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