EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202220 - Peyronellin A

ChEBI IDCHEBI:202220
ChEBI NamePeyronellin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O7
Net Charge0
Average Mass484.589
Monoisotopic Mass484.24610
SMILESCC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(Cc1c(O)cc(C)oc1=O)=C[C@H]2O
InChIInChI=1S/C28H36O7/c1-15-6-7-21-26(3,14-29)8-5-9-27(21,4)19(15)13-28-22(31)12-17(23(32)24(28)35-28)11-18-20(30)10-16(2)34-25(18)33/h6,10,12,19,21-22,24,29-31H,5,7-9,11,13-14H2,1-4H3/t19-,21-,22+,24+,26-,27+,28-/m0/s1
InChIKeyGMHDEOTYQHLKML-UKCWTKHPSA-N
Species of MetaboliteComponentSourceComments
Didymella (ncbitaxon:55170) - PubMed (27135759)
ChEBI Ontology
Outgoing Relation(s)
Peyronellin A (CHEBI:202220) is a pyranone (CHEBI:37963)
IUPAC Name 
(1S,5R,6S)-6-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-5-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
Manual XrefsDatabases
78436838ChemSpider