CHEBI:27614 - diginatin

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ChEBI Name diginatin ChEBI ID CHEBI:27614 Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:4545, CHEBI:23724 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 C41H64O15 Net Charge 0 Average Mass 796.93786 Monoisotopic Mass 796.42452 InChI InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 InChIKey AASCKLXRKILUGL-KDVLELMDSA-N SMILES [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)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 diginatin (CHEBI:27614) has functional parent diginatigenin (CHEBI:38095) diginatin (CHEBI:27614) is a cardenolide glycoside (CHEBI:38092) IUPAC Name 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]-12β,14,16β-trihydroxy-5β-card-20(22)-enolide Synonyms Sources Diginatigenin 3-O-tridigitoxoside KEGG COMPOUND Diginatin KEGG COMPOUND Manual Xrefs Databases C00003615 KNApSAcK C08861 KEGG COMPOUND View more database links Registry Numbers Types Sources 52589-12-5 CAS Registry Number KEGG COMPOUND 52589-12-5 CAS Registry Number ChemIDplus Last Modified 28 July 2014