EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:210966 - Daedaleaside B

ChEBI IDCHEBI:210966
ChEBI NameDaedaleaside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H58O10
Net Charge0
Average Mass686.883
Monoisotopic Mass686.40300
SMILESC=C(CC[C@@H](C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C39H58O10/c1-20(2)21(3)10-11-23(34(46)49-35-33(45)32(44)31(43)27(19-40)48-35)30-26(47-22(4)41)18-39(9)25-12-13-28-36(5,6)29(42)15-16-37(28,7)24(25)14-17-38(30,39)8/h12,14,20,23,26-28,30-33,35,40,43-45H,3,10-11,13,15-19H2,1-2,4-9H3/t23-,26-,27-,28+,30+,31-,32+,33-,35?,37-,38-,39+/m1/s1
InChIKeyIKPJJKUNGRXSOG-HYOMDHRKSA-N
Species of MetaboliteComponentSourceComments
Daedalea dickinsii (ncbitaxon:157706) - PubMed (15974617)
ChEBI Ontology
Outgoing Relation(s)
Daedaleaside B (CHEBI:210966) is a ergostanoid (CHEBI:50403)
IUPAC Name 
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
Manual XrefsDatabases
78437430ChemSpider