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CHEBI:229791 - 5beta-hydroxybufotalin

ChEBI IDCHEBI:229791
ChEBI Name5beta-hydroxybufotalin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O7
Net Charge0
Average Mass460.567
Monoisotopic Mass460.24610
SMILESCC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C26H36O7/c1-15(27)33-20-13-26(31)19-8-11-25(30)12-17(28)6-9-23(25,2)18(19)7-10-24(26,3)22(20)16-4-5-21(29)32-14-16/h4-5,14,17-20,22,28,30-31H,6-13H2,1-3H3/t17-,18-,19+,20-,22-,23+,24+,25-,26-/m0/s1
InChIKeyXXFFZCKSFHQEMN-JPDWBOAPSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
5beta-hydroxybufotalin (CHEBI:229791) has functional parent bufanolide (CHEBI:22934)
5beta-hydroxybufotalin (CHEBI:229791) is a steroid lactone (CHEBI:26766)
IUPAC Name 
[(3S,5S,8R,9S,10R,13R,14S,16S,17R)-3,5,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Manual XrefsDatabases
23340138ChemSpider