EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:218925 - 3alpha-acetylpolyporenic acid A

Default Structure
ChEBI IDCHEBI:218925
ChEBI Name3alpha-acetylpolyporenic acid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H52O5
Net Charge0
Average Mass528.774
Monoisotopic Mass528.38147
SMILESC=C(CCC(C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1CC3)[C@H](C)C(=O)O
InChIInChI=1S/C33H52O5/c1-19(21(3)29(36)37)10-11-20(2)23-14-17-32(8)24-12-13-26-30(5,6)28(38-22(4)34)15-16-31(26,7)25(24)18-27(35)33(23,32)9/h20-21,23,26-28,35H,1,10-18H2,2-9H3,(H,36,37)/t20?,21-,23+,26?,27-,28+,31+,32-,33-/m0/s1
InChIKeyRBSWPLGAXXFHGY-JJAAPAMKSA-N
Species of MetaboliteComponentSourceComments
Fomitopsis betulina (ncbitaxon:40450) - PubMed (15712671)
ChEBI Ontology
Outgoing Relation(s)
3alpha-acetylpolyporenic acid A (CHEBI:218925) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S)-6-[(3R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
Manual XrefsDatabases
9780941ChemSpider