EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:215468 - 11-deacetyl pyripyropene A

ChEBI IDCHEBI:215468
ChEBI Name11-deacetyl pyripyropene A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H35NO9
Net Charge0
Average Mass541.597
Monoisotopic Mass541.23118
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)CO
InChIInChI=1S/C29H35NO9/c1-15(32)36-21-8-9-27(3)20(28(21,4)14-31)12-22(37-16(2)33)29(5)25(27)24(34)23-19(39-29)11-18(38-26(23)35)17-7-6-10-30-13-17/h6-7,10-11,13,20-22,24-25,31,34H,8-9,12,14H2,1-5H3/t20-,21+,22+,24+,25-,27+,28+,29-/m1/s1
InChIKeyZRPLGUFHPRODMG-CALNWBCTSA-N
Species of MetaboliteComponentSourceComments
Aspergillus fischeri (ncbitaxon:36630) - PubMed (32315839)
ChEBI Ontology
Outgoing Relation(s)
11-deacetyl pyripyropene A (CHEBI:215468) is a 1-hydroxy steroid (CHEBI:71017)
IUPAC Name 
[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-18-hydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate