Canesceol (CHEBI:191479)

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CHEBI:191479 - Canesceol

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ChEBI ID	CHEBI:191479
ChEBI Name	Canesceol
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C29H44O11
Net Charge	0
Average Mass	568.660
Monoisotopic Mass	568.28836
SMILES	CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O
InChI	InChI=1S/C29H44O11/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/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3
InChIKey	BUGNRCRUPAIYMD-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Solanum tuberosum (ncbitaxon:4113)	leaf (BTO:0000713)	MetaboLights (MTBLS4365)

Roles Classification

cardioprotective agent Any protective agent that is able to prevent damage to the heart.

ChEBI Ontology

Outgoing Relation(s)
	Canesceol (CHEBI:191479) is a cardenolide glycoside (CHEBI:38092)

IUPAC Name
3-[5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-(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]phenanthren-17-yl]-2H-uran-5-one

Manual Xrefs	Databases
2959996	ChemSpider
HMDB0034084	HMDB