EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198625 - 3beta,7beta-dihydroxy-12beta-acetoxy-11,15,23-trioxo-5alpha-lanost-8-en-26-oic acid methyl ester

Default Structure
ChEBI IDCHEBI:198625
ChEBI Name3beta,7beta-dihydroxy-12beta-acetoxy-11,15,23-trioxo-5alpha-lanost-8-en-26-oic acid methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H48O9
Net Charge0
Average Mass588.738
Monoisotopic Mass588.32983
SMILESCOC(=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/C33H48O9/c1-16(12-19(35)13-17(2)29(40)41-9)20-14-24(38)33(8)25-21(36)15-22-30(4,5)23(37)10-11-31(22,6)26(25)27(39)28(32(20,33)7)42-18(3)34/h16-17,20-23,28,36-37H,10-15H2,1-9H3/t16-,17?,20-,21+,22+,23+,28-,31+,32+,33+/m1/s1
InChIKeyMDGUMDPUTGUZOX-OCRCKMLUSA-N
Species of MetaboliteComponentSourceComments
Ganoderma lucidum (ncbitaxon:5315) - PubMed (20615519)
ChEBI Ontology
Outgoing Relation(s)
3beta,7beta-dihydroxy-12beta-acetoxy-11,15,23-trioxo-5alpha-lanost-8-en-26-oic acid methyl ester (CHEBI:198625) is a triterpenoid (CHEBI:36615)
IUPAC Name 
methyl (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
28649468ChemSpider