EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230903 - Digitoxigenin bisdigitoxide

Default Structure
ChEBI IDCHEBI:230903
ChEBI NameDigitoxigenin bisdigitoxide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H54O10
Net Charge0
Average Mass634.807
Monoisotopic Mass634.37170
SMILESC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)C5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)C5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIInChI=1S/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3/t18-,19-,21-,22+,23-,24?,25?,26+,27+,29+,30+,31-,32-,33+,34-,35+/m1/s1
InChIKeyCERUVRSAHAFOLZ-LAWPZHMJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
Digitoxigenin bisdigitoxide (CHEBI:230903) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
3-[(3S,5R,10S,13R,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-14-hydroxy-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 XrefsDatabases
25945ChemSpider