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CHEBI:176297 - Convalloside

Default Structure
ChEBI IDCHEBI:176297
ChEBI NameConvalloside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H52O15
Net Charge0
Average Mass712.786
Monoisotopic Mass712.33062
SMILES[H][C@]12CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]3(O)[C@]1([H])CC[C@]1(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)CC[C@@]12C=O
InChIInChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-/m0/s1
InChIKeyCAYUJEAJKPLCAV-TZOZDROWSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
Convalloside (CHEBI:176297) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-uran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Manual XrefsDatabases
102672ChemSpider
C19986KEGG COMPOUND
Registry NumbersSources
CAS:13473-51-3ChemIDplus