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CHEBI:181844 - beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-[(6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]-

ChEBI IDCHEBI:181844
ChEBI Namebeta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-[(6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]-
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H78O18
Net Charge0
Average Mass943.134
Monoisotopic Mass942.51882
SMILES[H][C@@]12CC(C)(C)CC[C@]1(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@](C)(CO)C3CC[C@]21C
InChIInChI=1S/C48H78O18/c1-22-30(52)38(65-39-35(57)33(55)31(53)25(19-49)62-39)37(59)41(61-22)64-29-11-12-44(4)27(45(29,5)21-51)10-13-47(7)28(44)9-8-23-24-18-43(2,3)14-16-48(24,17-15-46(23,47)6)42(60)66-40-36(58)34(56)32(54)26(20-50)63-40/h8,22,24-41,49-59H,9-21H2,1-7H3/t22-,24-,25+,26+,27?,28?,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChIKeyHEZIERXQNQUEDU-HOVFXXKWSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
beta-D-Glucopyranose, 1-O-[(3beta,5xi,9xi)-3-[(6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]- (CHEBI:181844) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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
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