CHEBI:189931 - Digoxigenin bisdigitoxoside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Digoxigenin bisdigitoxoside
ChEBI ID CHEBI:189931
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000001558499
Download Molfile XML SDF
Formula C35H54O11
Net Charge 0
Average Mass 650.806
Monoisotopic Mass 650.36661
InChI InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1
InChIKey NTSBMKIZRSBFTA-AIDOXSFESA-N
SMILES O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)C6)C)[C@@H](O)C5)C)CC4)[H])C)(C[C@@H](O)[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H])[H]
Metabolite of Species Details
marine plankton environmental sample (NCBI:txid632957) Found in endometabolome See: MetaboLights Study
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 Digoxigenin bisdigitoxoside (CHEBI:189931) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Manual Xref Database
83952 ChemSpider
View more database links
Registry Number Type Source
5/2/5297 CAS Registry Number ChemIDplus