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CHEBI:189972 - Canescein

Default Structure
ChEBI IDCHEBI:189972
ChEBI NameCanescein
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O11
Net Charge0
Average Mass566.644
Monoisotopic Mass566.27271
SMILES[H][C@@]12CC[C@]3(O)C[C@@H](O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]3(C=O)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@H](C3=CC(=O)OC3)CC[C@]21O
InChIInChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1
InChIKeyAZOXLPPOBHVORY-DKHHQGSCSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
Canescein (CHEBI:189972) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
(3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-uran-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Manual XrefsDatabases
8778426ChemSpider