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CHEBI:71020 - 16-O-acetylgitoxin

ChEBI IDCHEBI:71020
ChEBI Name16-O-acetylgitoxin
Stars
ASCII Name16-O-acetylgitoxin
DefinitionA cardenolide glycoside that is the 16-acetate of gitoxin.
Last Modified13 November 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC43H66O15
Net Charge0
Average Mass822.986
Monoisotopic Mass822.44017
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@]3(O)C[C@H](OC(C)=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/C43H66O15/c1-20-38(49)29(45)15-35(52-20)57-40-22(3)54-36(17-31(40)47)58-39-21(2)53-34(16-30(39)46)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(48)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27+,28-,29+,30+,31+,32+,34+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
InChIKeyNEBPBFLVSYFRQE-FVNRWCPUSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
16-O-acetylgitoxin (CHEBI:71020) has functional parent gitoxin (CHEBI:28503)
16-O-acetylgitoxin (CHEBI:71020) is a acetate ester (CHEBI:47622)
16-O-acetylgitoxin (CHEBI:71020) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
16β-(acetyloxy)-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]-14-hydroxy-5β-card-20(22)-enolide
Synonyms  Source
gitoxin 16-β-acetateChemIDplus
gitoxin 16-acetateChEBI
16-acetylgitoxinChEBI
Registry NumbersSources
Reaxys:1340261Reaxys
CAS:7242-07-1ChemIDplus
Citations