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CHEBI:182084 - MCULE-8074264815

ChEBI IDCHEBI:182084
ChEBI NameMCULE-8074264815
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H88O26
Net Charge0
Average Mass1177.294
Monoisotopic Mass1176.55638
SMILES[H][C@@]12CC(C)(C)CC[C@]1(C(=O)O[C@@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@H](OC(C)=O)[C@H](O)[C@@](C)(C(=O)O)C3CC[C@]21C
InChIInChI=1S/C56H88O26/c1-22-32(60)35(63)39(67)46(75-22)80-42-28(20-58)78-45(41(69)38(42)66)74-21-29-34(62)37(65)43(81-47-40(68)36(64)33(61)27(19-57)77-47)48(79-29)82-50(73)56-15-13-51(3,4)17-25(56)24-9-10-30-52(5)18-26(76-23(2)59)44(70)55(8,49(71)72)31(52)11-12-54(30,7)53(24,6)14-16-56/h9,22,25-48,57-58,60-70H,10-21H2,1-8H3,(H,71,72)/t22-,25+,26+,27-,28-,29-,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45-,46+,47+,48+,52-,53-,54-,55+,56+/m1/s1
InChIKeyWBCUTGOPTQFPJT-WQPNWDIZSA-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)
MCULE-8074264815 (CHEBI:182084) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
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