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CHEBI:28271 - hellebrin

ChEBI IDCHEBI:28271
ChEBI Namehellebrin
Stars
Secondary ChEBI IDsCHEBI:5645, CHEBI:24478
Last Modified3 August 2014
DownloadsMolfile
FormulaC36H52O15
Net Charge0
Average Mass724.797
Monoisotopic Mass724.33062
SMILES[H][C@]12CC[C@]3(C)[C@@]([H])(c4ccc(=O)oc4)CC[C@]3(O)C1CC[C@]1(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)CC[C@@]12C=O
InChIInChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1
InChIKeyDCSLTSSPIJWEJN-UVOXVOIDSA-N
ChEBI Ontology
Outgoing Relation(s)
hellebrin (CHEBI:28271) has functional parent hellebrigenin (CHEBI:38344)
hellebrin (CHEBI:28271) is a disaccharide derivative (CHEBI:63353)
hellebrin (CHEBI:28271) is a α-L-rhamnoside (CHEBI:27848)
IUPAC Name 
3β-(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide
Synonyms  Source
HellebrinKEGG COMPOUND
Hellebrigenin 3-O-glucosylrhamnosideKEGG COMPOUND
Manual XrefsDatabases
C08868KEGG COMPOUND
C00003624KNApSAcK
Registry NumbersSources
CAS:13289-18-4KEGG COMPOUND
CAS:13289-18-4ChemIDplus