EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205123 - Daedaleaside A

ChEBI IDCHEBI:205123
ChEBI NameDaedaleaside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H58O10
Net Charge0
Average Mass686.883
Monoisotopic Mass686.40300
SMILESC=C(CC[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)c3ccc(C)c(CCC(=O)C(C)C)c3CC[C@]12C)C(C)C
InChIInChI=1S/C39H58O10/c1-20(2)22(5)10-12-27(36(46)49-37-35(45)34(44)33(43)31(19-40)48-37)32-30(47-24(7)41)18-39(9)28-14-11-23(6)25(13-15-29(42)21(3)4)26(28)16-17-38(32,39)8/h11,14,20-21,27,30-35,37,40,43-45H,5,10,12-13,15-19H2,1-4,6-9H3/t27-,30-,31-,32+,33-,34+,35-,37+,38-,39+/m1/s1
InChIKeyMKWNSTIPANKIBC-TWMWDNCOSA-N
Species of MetaboliteComponentSourceComments
Daedalea dickinsii (ncbitaxon:157706) - PubMed (15974617)
ChEBI Ontology
Outgoing Relation(s)
Daedaleaside A (CHEBI:205123) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(2R,3R,3aR,9bR)-2-acetyloxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate
Manual XrefsDatabases
9333336ChemSpider