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CHEBI:230557 - 19-oxodesacetylcinobufagin

Default Structure
ChEBI IDCHEBI:230557
ChEBI Name19-oxodesacetylcinobufagin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O6
Net Charge0
Average Mass414.498
Monoisotopic Mass414.20424
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C=O)[C@]13OC3[C@H](O)[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C24H30O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11-12,14-17,19-21,26,28H,3-4,6-10H2,1H3/t14-,15+,16+,17-,19+,20-,21?,22-,23-,24-/m1/s1
InChIKeyJNBBHUNHDKWCIR-GZQUNXGISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
19-oxodesacetylcinobufagin (CHEBI:230557) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,2S,5R,6R,7R,10S,11R,14S,16R)-5,14-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
Manual XrefsDatabases
23340137ChemSpider