CHEBI:71020 - 16-O-acetylgitoxin

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ChEBI Name 16-O-acetylgitoxin ChEBI ID CHEBI:71020 ChEBI ASCII Name 16-O-acetylgitoxin Definition A cardenolide glycoside that is the 16-acetate of gitoxin. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C43H66O15 Net Charge 0 Average Mass 822.97510 Monoisotopic Mass 822.44017 InChI InChI=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 InChIKey NEBPBFLVSYFRQE-FVNRWCPUSA-N SMILES [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 Roles Classification Application(s): cardioprotective agent Any protective agent that is able to prevent damage to the heart. (via cardiac glycoside ) View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Sources 16-acetylgitoxin ChEBI gitoxin 16-acetate ChEBI gitoxin 16-β-acetate ChemIDplus Registry Numbers Types Sources 1340261 Reaxys Registry Number Reaxys 7242-07-1 CAS Registry Number ChemIDplus Citations Types Sources 3623742 PubMed citation Europe PMC 3772737 PubMed citation Europe PMC 7251233 PubMed citation Europe PMC 891591 PubMed citation Europe PMC Last Modified 13 November 2012