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CHEBI:27511 - thevetin B

Default Structure
ChEBI IDCHEBI:27511
ChEBI Namethevetin B
Stars
Secondary ChEBI IDsCHEBI:3554, CHEBI:23076
Last Modified3 August 2014
DownloadsMolfile
FormulaC42H66O18
Net Charge0
Average Mass858.972
Monoisotopic Mass858.42492
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)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/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/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
InChIKeyGZVMBXDQUQRICT-RCGIHWJFSA-N
ChEBI Ontology
Outgoing Relation(s)
thevetin B (CHEBI:27511) has functional parent digitoxigenin (CHEBI:42219)
thevetin B (CHEBI:27511) is a gentiobiosylthevetoside (CHEBI:24216)
thevetin B (CHEBI:27511) 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-5β-card-20(22)-enolide
Synonym  Source
Thevetin BKEGG COMPOUND
Manual XrefsDatabases
C00003610KNApSAcK
C08856KEGG COMPOUND
C12091KEGG COMPOUND
Registry NumbersSources
CAS:27127-79-3KEGG COMPOUND
CAS:27127-79-3ChemIDplus