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CHEBI:28143 - digitalin

ChEBI IDCHEBI:28143
ChEBI Namedigitalin
Stars
Secondary ChEBI IDsCHEBI:4546, CHEBI:23725
Last Modified22 February 2017
DownloadsMolfile
FormulaC36H56O14
Net Charge0
Average Mass712.830
Monoisotopic Mass712.36701
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[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]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/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
InChIKeyCKNOLMVLQUPVMU-YMMLYESFSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
digitalin (CHEBI:28143) has functional parent gitoxigenin (CHEBI:38105)
digitalin (CHEBI:28143) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
3β-(6-deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyloxy)-14,16β-dihydroxy-5β-card-20(22)-enolide
Synonyms  Source
DigitalinKEGG COMPOUND
Gitoxigenin 3-O-glucosyldigitalosideKEGG COMPOUND
GlucostrospesideChemIDplus
Manual XrefsDatabases
C08862KEGG COMPOUND
C00003616KNApSAcK
3143DrugCentral
Registry NumbersSources
CAS:752-61-4KEGG COMPOUND
CAS:752-61-4ChemIDplus