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CHEBI:229906 - tak-475

ChEBI IDCHEBI:229906
ChEBI Nametak-475
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H41ClN2O9
Net Charge0
Average Mass645.149
Monoisotopic Mass644.25006
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1
InChIKeyCMLUGNQVANVZHY-POURPWNDSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
tak-475 (CHEBI:229906) is a organonitrogen heterocyclic compound (CHEBI:38101)
tak-475 (CHEBI:229906) is a oxacycle (CHEBI:38104)
IUPAC Name 
2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
Manual XrefsDatabases
D06609KEGG DRUG
8049937ChemSpider