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CHEBI:521226 - digitoxigenin 3-O-[β-D-glucosyl-(1→4)-α-L-acofrioside]

ChEBI IDCHEBI:521226
ChEBI Namedigitoxigenin 3-O-[β-D-glucosyl-(1→4)-α-L-acofrioside]
Stars
ASCII Namedigitoxigenin 3-O-[beta-D-glucosyl-(1->4)-alpha-L-acofrioside]
DefinitionA cardenolide glycoside consisting of digitoxigenin having a β-D-glucopyrananosyl-(1→4)-α-L-acofriopyranosyl moiety attached at the 3-position.
Last Modified24 January 2011
DownloadsMolfile
FormulaC36H56O13
Net Charge0
Average Mass696.831
Monoisotopic Mass696.37209
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](O)[C@H](O)[C@H]3O)[C@@H](OC)[C@H]1O)C2
InChIInChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-/m0/s1
InChIKeyLBCSKUSUYQVKDB-DDNYXVGMSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
digitoxigenin 3-O-[β-D-glucosyl-(1→4)-α-L-acofrioside] (CHEBI:521226) has functional parent digitoxigenin (CHEBI:42219)
digitoxigenin 3-O-[β-D-glucosyl-(1→4)-α-L-acofrioside] (CHEBI:521226) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
(3β,5β)-3-{[6-deoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-α-L-mannopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
Synonym  Source
digitoxigenin 3-O-[β-D-glucopyrananosyl-(1→4)-α-L-acofriopyranoside]ChEBI
Registry NumbersSources
Reaxys:7846866Reaxys
Citations