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CHEBI:229092 - Cymarol

Default Structure
ChEBI IDCHEBI:229092
ChEBI NameCymarol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O9
Net Charge0
Average Mass550.689
Monoisotopic Mass550.31418
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]3C[C@H](OC)[C@H](O)[C@@H](C)O3)CC[C@@]12CO
InChIInChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
InChIKeyWPKQVDYSPWCVGM-ZNDDOCHDSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
Cymarol (CHEBI:229092) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Manual XrefsDatabases
19975285ChemSpider