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CHEBI:27614 - diginatin

ChEBI IDCHEBI:27614
ChEBI Namediginatin
Stars
Secondary ChEBI IDsCHEBI:4545, CHEBI:23724
Last Modified28 July 2014
DownloadsMolfile
FormulaC41H64O15
Net Charge0
Average Mass796.948
Monoisotopic Mass796.42452
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@@]4(C)[C@]3(O)C[C@H](O)[C@]4([H])C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2
InChIInChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKeyAASCKLXRKILUGL-KDVLELMDSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
diginatin (CHEBI:27614) has functional parent diginatigenin (CHEBI:38095)
diginatin (CHEBI:27614) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
3β-[2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyloxy]-12β,14,16β-trihydroxy-5β-card-20(22)-enolide
Synonyms  Source
DiginatinKEGG COMPOUND
Diginatigenin 3-O-tridigitoxosideKEGG COMPOUND
Manual XrefsDatabases
C08861KEGG COMPOUND
C00003615KNApSAcK
Registry NumbersSources
CAS:52589-12-5KEGG COMPOUND
CAS:52589-12-5ChemIDplus