CHEBI:8996 - Saikosaponin A

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ChEBI Name Saikosaponin A
ChEBI ID CHEBI:8996
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C42H68O13
Net Charge 0
Average Mass 780.983
Monoisotopic Mass 780.46599
InChI InChI=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
InChIKey KYWSCMDFVARMPN-MSSMMRRTSA-N
SMILES C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
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 )
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ChEBI Ontology
Outgoing Saikosaponin A (CHEBI:8996) is a saikosaponin (CHEBI:189705)
Synonym Source
Saikosaponin A KEGG COMPOUND
Manual Xrefs Databases
C00003548 KNApSAcK
C08975 KEGG COMPOUND
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Registry Number Type Source
20736-09-8 CAS Registry Number KEGG COMPOUND
Last Modified
16 February 2022