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CHEBI:182784 - 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B

ChEBI IDCHEBI:182784
ChEBI Name3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H78O18
Net Charge0
Average Mass943.134
Monoisotopic Mass942.51882
SMILES[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@](C)(CO)C3CC[C@]21C
InChIInChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25?,26?,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChIKeyPTDAHAWQAGSZDD-VJQGOKKYSA-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)
3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B (CHEBI:182784) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
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