EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:185911 - Madlongiside D

Default Structure
ChEBI IDCHEBI:185911
ChEBI NameMadlongiside D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H66O14
Net Charge0
Average Mass782.965
Monoisotopic Mass782.44526
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@]1([H])[C@]2(C)C[C@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3/t19-,21-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,34-,37+,38-,39+,40+,41-/m0/s1
InChIKeyXOBTZVANUMVPCS-GZDAOABPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Madlongiside D (CHEBI:185911) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Manual XrefsDatabases
10255873ChemSpider