EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221985 - methyl aeruginosate C

Default Structure
ChEBI IDCHEBI:221985
ChEBI Namemethyl aeruginosate C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H64O9
Net Charge0
Average Mass676.932
Monoisotopic Mass676.45503
SMILESCOC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]4(C)C3CCC2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C39H64O9/c1-23(12-15-30(41)35(5,6)44)25-16-18-39(10)27-13-14-29-34(3,4)33(47-24(2)40)28(20-37(29,8)26(27)17-19-38(25,39)9)48-32(43)22-36(7,45)21-31(42)46-11/h17,23,25,27-30,33,41,44-45H,12-16,18-22H2,1-11H3/t23-,25-,27?,28-,29?,30-,33+,36?,37-,38-,39+/m1/s1
InChIKeyDFDZNAAGWSCWQU-MNBKMPAYSA-N
Species of MetaboliteComponentSourceComments
Stropharia aeruginosa (ncbitaxon:109659) - PubMed (16176906)
ChEBI Ontology
Outgoing Relation(s)
methyl aeruginosate C (CHEBI:221985) is a triterpenoid (CHEBI:36615)
IUPAC Name 
1-O-[(2R,3R,10S,13R,14S,17R)-3-acetyloxy-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
Manual XrefsDatabases
78443747ChemSpider