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CHEBI:197898 - Kolokoside A

ChEBI IDCHEBI:197898
ChEBI NameKolokoside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H58O10
Net Charge0
Average Mass650.850
Monoisotopic Mass650.40300
SMILESCC(C)[C@@H](C)[C@@]1(C)C(=O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C36H58O10/c1-17(2)18(3)36(9)24(39)15-35(8)20-10-11-23-32(4,5)29(46-31-27(42)26(41)25(40)22(16-37)45-31)21(38)14-33(23,6)19(20)12-13-34(35,7)28(36)30(43)44/h12,17-18,20-23,25-29,31,37-38,40-42H,10-11,13-16H2,1-9H3,(H,43,44)/t18-,20+,21-,22-,23+,25-,26+,27-,28+,29+,31+,33-,34+,35-,36+/m1/s1
InChIKeyKTRZOFQWEWCGPB-ODCXEYBOSA-N
Species of MetaboliteComponentSourceComments
Xylariaspecies (ncbitaxon:1715255) - PubMed (17284074)
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)
Kolokoside A (CHEBI:197898) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(1S,2R,4aR,4bR,6aR,8R,9R,10aS,12aS)-9-hydroxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4b,5,6,6a,8,9,10,12-decahydrochrysene-1-carboxylic acid
Manual XrefsDatabases
17272454ChemSpider