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CHEBI:229934 - (2β,3β,5β)-2,3-diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide

ChEBI IDCHEBI:229934
ChEBI Name(2β,3β,5β)-2,3-diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide
Stars
ASCII Name(2beta,3beta,5beta)-2,3-diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide
Last Modified17 July 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O9
Net Charge0
Average Mass516.587
Monoisotopic Mass516.23593
SMILESCC(=O)O[C@H]1C[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C[C@H]1OC(C)=O
InChIInChI=1S/C28H36O9/c1-16(30)36-22-12-26(15-29)20-6-9-25(3)19(18-4-5-24(32)35-14-18)8-11-28(25,34)21(20)7-10-27(26,33)13-23(22)37-17(2)31/h4-5,14-15,19-23,33-34H,6-13H2,1-3H3/t19-,20+,21-,22+,23-,25-,26+,27+,28+/m1/s1
InChIKeyXPBNKMICKOYQJO-GYLVSBEASA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
(2β,3β,5β)-2,3-diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide (CHEBI:229934) has functional parent bufanolide (CHEBI:22934)
(2β,3β,5β)-2,3-diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide (CHEBI:229934) is a steroid lactone (CHEBI:26766)
IUPAC Name 
(2beta,3beta,5beta)-2,3-Diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide
Manual XrefsDatabases
113385397ChemSpider