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CHEBI:186090 - Limonexic acid

ChEBI IDCHEBI:186090
ChEBI NameLimonexic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H30O10
Net Charge0
Average Mass502.516
Monoisotopic Mass502.18390
SMILES[H][C@]12CC[C@@]3(C)[C@H](C4=CC(=O)OC4O)OC(=O)[C@@]4([H])O[C@@]34[C@]1(C)C(=O)C[C@@]1([H])C(C)(C)O[C@@]3([H])CC(=O)OC[C@@]213
InChIInChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15-,18-,19+,20?,23-,24-,25+,26+/m0/s1
InChIKeyRTPPVNISJHFPFX-PEVOZZQFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Limonexic acid (CHEBI:186090) is a limonoid (CHEBI:39434)
IUPAC Name 
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-hydroxy-5-oxo-2H-uran-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
Manual XrefsDatabases
4479081ChemSpider