CHEBI:228894 - Ouabain octahydrate

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ChEBI Name Ouabain octahydrate
ChEBI ID CHEBI:228894
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H44O12.H2O.H2O.H2O.H2O.H2O.H2O.H2O.H2O
Net Charge 0
Average Mass 728.779
Monoisotopic Mass 728.36779
InChI InChI=1S/C29H44O12.8H2O/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;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1
InChIKey TYBARJRCFHUHSN-DMJRSANLSA-N
SMILES O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)C[C@H]4O)CO)([C@H](O)C[C@@]1([C@H](CC2)C=6COC(=O)C6)C)[H])[H].O.O.O.O.O.O.O.O
Metabolite of Species Details
Zea mays (NCBI:txid4577) Found in exometabolome See: MetaboLights Study
Roles Classification
Application(s): cardioprotective agent
Any protective agent that is able to prevent damage to the heart.
(via cardiac glycoside )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Ouabain octahydrate (CHEBI:228894) 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;octahydrate
Manual Xrefs Databases
4895482 ChemSpider
C71351 KEGG COMPOUND
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