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CHEBI:183889 - 4-Hydroxyphenyl Maraviroc
| Formula | C29H41F2N5O2 |
| Net Charge | 0 |
| Average Mass | 529.676 |
| Monoisotopic Mass | 529.32283 |
| SMILES | Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(O)cc1 |
| InChI | InChI=1S/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/t22?,23?,24?,26-/m0/s1 |
| InChIKey | FWOMXCBURQJRQH-WCINTBDISA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | small intestine (BTO:0000651) | MetaboLights (MTBLS3486) | Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424] |
| Nippostrongylus brasiliensis (ncbitaxon:27835) | Whole Organism (NCIT:C13413) | MetaboLights (MTBLS3486) |
| Roles Classification |
|---|
| Biological Role: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 4-Hydroxyphenyl Maraviroc (CHEBI:183889) is a tropane alkaloid (CHEBI:37332) |
| IUPAC Name |
|---|
| 4,4-diluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide |
| Manual Xrefs | Databases |
|---|---|
| 23976540 | ChemSpider |