CHEBI:185858 - KHAYASIN

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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 KHAYASIN
ChEBI ID CHEBI:185858
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H42O8
Net Charge 0
Average Mass 554.680
Monoisotopic Mass 554.28797
InChI InChI=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
InChIKey OVTKCGJIOHGDAN-HMQLAQMASA-N
SMILES O(C1C([C@@H]([C@]2(C3C(C[C@@]1(C2=O)[H])=C4[C@@](CC3)([C@@H](OC(=O)C4)C=5C=COC5)C)C)CC(OC)=O)(C)C)C(=O)C(CC)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 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 Xref Database
23873981 ChemSpider
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