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CHEBI:186272 - Neoconvallatoxoloside

Default Structure
ChEBI IDCHEBI:186272
ChEBI NameNeoconvallatoxoloside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H54O15
Net Charge0
Average Mass714.802
Monoisotopic Mass714.34627
SMILESCC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C35H54O15/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(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/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3
InChIKeyDGPZFZCNZRLKLF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
Neoconvallatoxoloside (CHEBI:186272) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
3-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-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
HMDB0030566HMDB