EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:209652 - Pyrenosetin A

ChEBI IDCHEBI:209652
ChEBI NamePyrenosetin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H35NO5
Net Charge0
Average Mass429.557
Monoisotopic Mass429.25152
SMILESCC1=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]2(C)C(=O)[C@@]3(C(=O)[C@H](CO)N(C)C3=O)[C@H](C=C[C@H](C)O)[C@@H]12
InChIInChI=1S/C25H35NO5/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/h7,9,11,13,15-20,27-28H,6,8,10,12H2,1-5H3/t13-,15-,16+,17-,18+,19-,20+,24+,25-/m0/s1
InChIKeyJBZGVPJZPTUTAU-WPJIATISSA-N
Species of MetaboliteComponentSourceComments
Pyrenochaetopsis (ncbitaxon:798144) - PubMed (31940767)
ChEBI Ontology
Outgoing Relation(s)
Pyrenosetin A (CHEBI:209652) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(2R,3R,3aS,5'S,5aR,7S,9aS,9bR)-3-[(3S)-3-hydroxybut-1-enyl]-5'-(hydroxymethyl)-1',4,7,9b-tetramethylspiro[3,3a,5a,6,7,8,9,9a-octahydrocyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione