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CHEBI:216352 - 12beta-acetoxy-3beta,7beta-dihydroxy-11,15,23-trioxolanost-8-en-26-oic acid butyl ester

Default Structure
ChEBI IDCHEBI:216352
ChEBI Name12beta-acetoxy-3beta,7beta-dihydroxy-11,15,23-trioxolanost-8-en-26-oic acid butyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H54O9
Net Charge0
Average Mass630.819
Monoisotopic Mass630.37678
SMILESCCCCOC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C36H54O9/c1-10-11-14-44-32(43)20(3)16-22(38)15-19(2)23-17-27(41)36(9)28-24(39)18-25-33(5,6)26(40)12-13-34(25,7)29(28)30(42)31(35(23,36)8)45-21(4)37/h19-20,23-26,31,39-40H,10-18H2,1-9H3/t19-,20?,23-,24+,25+,26+,31-,34+,35+,36+/m1/s1
InChIKeyRTEHLCKIRCYCAH-AHVPDOLASA-N
Species of MetaboliteComponentSourceComments
Ganoderma lucidum (ncbitaxon:5315) - PubMed (24934684)
ChEBI Ontology
Outgoing Relation(s)
12beta-acetoxy-3beta,7beta-dihydroxy-11,15,23-trioxolanost-8-en-26-oic acid butyl ester (CHEBI:216352) is a triterpenoid (CHEBI:36615)
IUPAC Name 
butyl (6R)-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
Manual XrefsDatabases
78441151ChemSpider