CHEBI:175446 - Bakkenolide C

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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 Bakkenolide C
ChEBI ID CHEBI:175446
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H28O5
Net Charge 0
Average Mass 348.439
Monoisotopic Mass 348.19367
InChI InChI=1S/C20H28O5/c1-6-11(2)17(22)25-14-8-7-12(3)19(5)10-20(16(21)15(14)19)13(4)9-24-18(20)23/h6,12,14-16,21H,4,7-10H2,1-3,5H3/b11-6-/t12-,14-,15+,16+,19+,20+/m0/s1
InChIKey KVPXGWXTEOVUGO-HKTLJSNGSA-N
SMILES O[C@@H]1[C@@]2([C@](C[C@@]13C(COC3=O)=C)([C@H](CC[C@@H]2OC(=O)/C(/C)=C\C)C)C)[H]
ChEBI Ontology
Outgoing Bakkenolide C (CHEBI:175446) is a terpene lactone (CHEBI:37668)
IUPAC Name
[(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate
Manual Xref Database
9327352 ChemSpider
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