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CHEBI:182921 - 3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Default Structure
ChEBI IDCHEBI:182921
ChEBI Name3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H54O14
Net Charge0
Average Mass698.803
Monoisotopic Mass698.35136
SMILES[H][C@@]12CC[C@]3([H])C(CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]1(C)CC[C@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2
InChIInChI=1S/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t17-,18-,19+,20?,21+,22?,23?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34+,35-/m0/s1
InChIKeyRIPMDUQTRRLJTE-FHSBOVABSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CHEBI:182921) is a cardenolide glycoside (CHEBI:38092)
IUPAC Name 
3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Manual XrefsDatabases
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