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CHEBI:145795 - digoxin(1−)

ChEBI IDCHEBI:145795
ChEBI Namedigoxin(1−)
Stars
ASCII Namedigoxin(1-)
DefinitionAn organic anion that is the conjugate base of digoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3.
Last Modified16 July 2020
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC41H63O14
Net Charge-1
Average Mass779.941
Monoisotopic Mass779.42233
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@@H](c5[c-]oc(=O)c5)CC[C@@]43O)[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/C41H63O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,18-21,23-31,33-38,42-45,47-48H,6-11,13-17H2,1-5H3/q-1/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
InChIKeyMOAVUYWYFFCBNM-PUGKRICDSA-N
ChEBI Ontology
Outgoing Relation(s)
digoxin(1−) (CHEBI:145795) is a organic anion (CHEBI:25696)
digoxin(1−) (CHEBI:145795) is conjugate base of digoxin (CHEBI:4551)
Incoming Relation(s)
digoxin (CHEBI:4551) is conjugate acid of digoxin(1−) (CHEBI:145795)
IUPAC Name 
12β,14-dihydroxy-17β-(5-oxo-2,5-dihydrofuran-2-id-3-yl)-5β,14β-androstan-3β-yl 2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranoside
Synonym  Source
digoxin anionChEBI
UniProt Name  Source
digoxinUniProt
Citations