CHEBI:186090 - Limonexic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Limonexic acid
ChEBI ID CHEBI:186090
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H30O10
Net Charge 0
Average Mass 502.516
Monoisotopic Mass 502.18390
InChI InChI=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
InChIKey RTPPVNISJHFPFX-PEVOZZQFSA-N
SMILES O1[C@@]23[C@]4([C@@]([C@]56[C@@](CC4=O)(C(O[C@]5(CC(OC6)=O)[H])(C)C)[H])(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=7C(OC(=O)C7)O)C)[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
4479081 ChemSpider
View more database links