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CHEBI:28841 - thevetin A

ChEBI IDCHEBI:28841
ChEBI Namethevetin A
Stars
Secondary ChEBI IDsCHEBI:9525, CHEBI:22999
Last Modified28 July 2014
DownloadsMolfile
FormulaC42H64O19
Net Charge0
Average Mass872.955
Monoisotopic Mass872.40418
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@]3(O)CC[C@]4([H])C3=CC(=O)OC3)[C@@]1(C=O)CC[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC)[C@@H]1O)C2
InChIInChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1
InChIKeyWPNLWBRKPZXVGD-QMFRUYISSA-N
ChEBI Ontology
Outgoing Relation(s)
thevetin A (CHEBI:28841) has functional parent cannogenin (CHEBI:38148)
thevetin A (CHEBI:28841) is a gentiobiosylthevetoside (CHEBI:24216)
thevetin A (CHEBI:28841) is a trisaccharide derivative (CHEBI:63571)
IUPAC Name 
3β-(β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl-(1→4)-6-deoxy-3-O-methyl-α-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5β-card-20(22)-enolide
Synonyms  Source
Thevetin AKEGG COMPOUND
Cannogenin 3-O-gentiobiosylthevetosideKEGG COMPOUND
Manual XrefsDatabases
C08882KEGG COMPOUND
C00003639KNApSAcK
Registry NumbersSources
CAS:37933-66-7KEGG COMPOUND