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CHEBI:185858 - KHAYASIN

ChEBI IDCHEBI:185858
ChEBI NameKHAYASIN
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H42O8
Net Charge0
Average Mass554.680
Monoisotopic Mass554.28797
SMILES[H][C@@]12CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@](C)(C1=O)[C@@H](CC(=O)OC)C(C)(C)C2OC(=O)C(C)CC
InChIInChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12,16-17,20-21,23,27-28H,8-9,11,13-15H2,1-7H3/t17?,20-,21?,23+,27+,28?,31-,32-/m1/s1
InChIKeyOVTKCGJIOHGDAN-HMQLAQMASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
KHAYASIN (CHEBI:185858) is a limonoid (CHEBI:39434)
IUPAC Name 
[(1R,5R,6R,13S,16S)-6-(uran-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbutanoate
Manual XrefsDatabases
23873981ChemSpider