CHEBI:186524 - CAY10589

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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 CAY10589
ChEBI ID CHEBI:186524
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H28ClN3O2S
Net Charge 0
Average Mass 470.030
Monoisotopic Mass 469.15908
InChI InChI=1S/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29)
InChIKey FQMPYBCEABTPIK-UHFFFAOYSA-N
SMILES ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NCC2=CC=C(C=C2)C3=CC=CC=C3)=C1
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 CAY10589 (CHEBI:186524) is a biphenyls (CHEBI:22888)
IUPAC Name
2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulanyloctanoic acid
Manual Xref Database
24692010 ChemSpider
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