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CHEBI:9996 - Virgaureasaponin I

ChEBI IDCHEBI:9996
ChEBI NameVirgaureasaponin I
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC59H96O27
Net Charge0
Average Mass1237.390
Monoisotopic Mass1236.61390
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CCC4(C(=O)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H]4O)[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)CO
InChIInChI=1S/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3/t22-,23+,24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59?/m0/s1
InChIKeyCIWGZAMPYZZVBR-LBZBBBEFSA-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)
Virgaureasaponin I (CHEBI:9996) is a triterpenoid saponin (CHEBI:61778)
Synonym  Source
Virgaureasaponin IKEGG COMPOUND
Manual XrefsDatabases
C08989KEGG COMPOUND
C00003559KNApSAcK
Registry NumbersSources
CAS:112515-98-7KEGG COMPOUND