EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:226758 - Ganocolobetausin E

Default Structure
ChEBI IDCHEBI:226758
ChEBI NameGanocolobetausin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H50O9
Net Charge0
Average Mass602.765
Monoisotopic Mass602.34548
SMILESCC(=O)OC[C@@]1(CCC(=O)O)C2=CC[C@]3(C)[C@@H]([C@H](C)[C@H](CC=C(C)C(=O)O)OC(C)=O)CC[C@@]3(C)C2=CC[C@H]1C(C)(C)O
InChIInChI=1S/C34H50O9/c1-20(30(39)40)9-11-27(43-23(4)36)21(2)24-13-16-33(8)25-10-12-28(31(5,6)41)34(18-15-29(37)38,19-42-22(3)35)26(25)14-17-32(24,33)7/h9-10,14,21,24,27-28,41H,11-13,15-19H2,1-8H3,(H,37,38)(H,39,40)/t21-,24+,27-,28-,32+,33-,34-/m0/s1
InChIKeyODSMATIXIGGJSF-LTOGEVMSSA-N
Species of MetaboliteComponentSourceComments
Ganoderma colossus (ncbitaxon:36070) - PubMed (32639735)
ChEBI Ontology
Outgoing Relation(s)
Ganocolobetausin E (CHEBI:226758) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(5S,6S)-6-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-6-(2-carboxyethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-acetyloxy-2-methylhept-2-enoic acid