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CHEBI:8996 - Saikosaponin A

ChEBI IDCHEBI:8996
ChEBI NameSaikosaponin A
Stars
Last Modified16 February 2022
DownloadsMolfile
FormulaC42H68O13
Net Charge0
Average Mass780.993
Monoisotopic Mass780.46599
SMILES[H][C@]12C=C[C@]34OC[C@@]5(CCC(C)(C)C[C@]53[H])[C@@H](O)C[C@@]4(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@]1(C)CO
InChIInChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
InChIKeyKYWSCMDFVARMPN-MSSMMRRTSA-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)
Saikosaponin A (CHEBI:8996) is a saikosaponin (CHEBI:189705)
Synonym  Source
Saikosaponin AKEGG COMPOUND
Manual XrefsDatabases
C08975KEGG COMPOUND
C00003548KNApSAcK
Registry NumbersSources
CAS:20736-09-8KEGG COMPOUND