CHEBI:209664 - Pyrenosetin 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 Pyrenosetin C
ChEBI ID CHEBI:209664
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H33NO5
Net Charge 0
Average Mass 427.541
Monoisotopic Mass 427.23587
InChI InChI=1S/C25H33NO5/c1-13-6-8-17-16(10-13)11-14(2)20-18(9-7-15(3)28)25(22(30)24(17,20)4)21(29)19(12-27)26(5)23(25)31/h7,9,11,13,16-20,27H,6,8,10,12H2,1-5H3/t13-,16+,17-,18+,19+,20+,24+,25-/m0/s1
InChIKey LQXNTMMEAPEMLM-DMLHXFJKSA-N
SMILES O=C1N([C@H](CO)C([C@@]12C(=O)[C@@]3([C@@H]4[C@H](C[C@@H](C)CC4)C=C([C@@H]3[C@H]2C=CC(=O)C)C)C)=O)C
Metabolite of Species Details
Pyrenochaetopsis (NCBI:txid798144) See: PubMed
ChEBI Ontology
Outgoing Pyrenosetin C (CHEBI:209664) is a diterpenoid (CHEBI:23849)
IUPAC Name
(2R,3R,3aS,5'R,5aR,7S,9aS,9bR)-5'-(hydroxymethyl)-1',4,7,9b-tetramethyl-3-(3-oxobut-1-enyl)spiro[3,3a,5a,6,7,8,9,9a-octahydrocyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione