CHEBI:176297 - Convalloside

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 Convalloside
ChEBI ID CHEBI:176297
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H52O15
Net Charge 0
Average Mass 712.786
Monoisotopic Mass 712.33062
InChI InChI=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
InChIKey CAYUJEAJKPLCAV-TZOZDROWSA-N
SMILES O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@@H](O)[C@H]5O)C)CC4)C=O)(CC[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H])[H]
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 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 Xrefs Databases
102672 ChemSpider
C19986 KEGG COMPOUND
View more database links
Registry Number Type Source
13473-51-3 CAS Registry Number ChemIDplus