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CHEBI:182189 - 11,15>]Heptadec-14-yl]-5-hydrofuran-2-one, hydrate

Default Structure
ChEBI IDCHEBI:182189
ChEBI Name11,15>]Heptadec-14-yl]-5-hydrofuran-2-one, hydrate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H44O12.H2O
Net Charge0
Average Mass602.674
Monoisotopic Mass602.29384
SMILESO.[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)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@H](C3=CC(=O)OC3)CC[C@]21O
InChIInChI=1S/C29H44O12.H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;/m0./s1
InChIKeyMVMUAXUYSJSGSG-LGEKDJQSSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
11,15>]Heptadec-14-yl]-5-hydrofuran-2-one, hydrate (CHEBI:182189) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-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;hydrate
Manual XrefsDatabases
21474948ChemSpider