CHEBI:9228 - Spinasaponin A

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ChEBI Name Spinasaponin A
ChEBI ID CHEBI:9228
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C42H66O14
Net Charge 0
Average Mass 794.967
Monoisotopic Mass 794.44526
InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1
InChIKey BQPYEFAVIPEQIK-CGCSGISQSA-N
SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)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 )
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ChEBI Ontology
Outgoing Spinasaponin A (CHEBI:9228) is a triterpenoid saponin (CHEBI:61778)
Synonym Source
Spinasaponin A KEGG COMPOUND
Manual Xrefs Databases
C00003554 KNApSAcK
C08984 KEGG COMPOUND
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Registry Number Type Source
25406-56-8 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014