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

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ChEBI Name 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B
ChEBI ID CHEBI:182784
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H78O18
Net Charge 0
Average Mass 943.134
Monoisotopic Mass 942.51882
InChI InChI=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
InChIKey PTDAHAWQAGSZDD-VJQGOKKYSA-N
SMILES O([C@@H]1[C@@](C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)([C@H](O)CC(C5)(C)C)C)[H])=CC3)C)(CC2)C)(CC1)C)(CO)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)CO)C(O)=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xref Database
22912776 ChemSpider
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