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CHEBI:145796 - digitoxin(1−)

ChEBI IDCHEBI:145796
ChEBI Namedigitoxin(1−)
Stars
ASCII Namedigitoxin(1-)
DefinitionAn organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3.
Last Modified17 January 2020
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC41H63O13
Net Charge-1
Average Mass763.942
Monoisotopic Mass763.42742
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@]3(O)CC[C@]4([H])c3[c-]oc(=O)c3)[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/C41H63O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,19-22,24-31,33-38,42-44,46-47H,6-13,15-18H2,1-5H3/q-1/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKeyYQICPRLGRXWDHI-XUDUSOBPSA-N
ChEBI Ontology
Outgoing Relation(s)
digitoxin(1−) (CHEBI:145796) is a organic anion (CHEBI:25696)
digitoxin(1−) (CHEBI:145796) is conjugate base of digitoxin (CHEBI:28544)
Incoming Relation(s)
digitoxin (CHEBI:28544) is conjugate acid of digitoxin(1−) (CHEBI:145796)
Synonym  Source
digitoxin anionChEBI
UniProt Name  Source
digitoxinUniProt