CHEBI:140171 - cyclosporin A metabolite M21

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ChEBI Name cyclosporin A metabolite M21 ChEBI ID CHEBI:140171 Definition A cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C61H109N11O12 Net Charge 0 Average Mass 1188.587 Monoisotopic Mass 1187.82572 InChI InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-55(78)65-42(25-2)57(80)67(18)32-47(73)64-43(28-33(3)4)53(76)66-48(37(11)12)60(83)68(19)44(29-34(5)6)54(77)62-40(16)52(75)63-41(17)56(79)69(20)45(30-35(7)8)58(81)70(21)46(31-36(9)10)59(82)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1 InChIKey MIIRLHRXLLVIMF-WKHWYDSQSA-N SMILES [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O Metabolite of Species Details Homo sapiens (NCBI:txid960) Found in liver (BTO:0000759). See: PubMed Homo sapiens (NCBI:txid960) Found in blood (UBERON:0000178). See: PubMed Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Biological Role(s): drug metabolite View more via ChEBI Ontology ChEBI Ontology Outgoing cyclosporin A metabolite M21 (CHEBI:140171) has role drug metabolite (CHEBI:49103) cyclosporin A metabolite M21 (CHEBI:140171) is a cyclosporin A derivative (CHEBI:140151) Incoming cyclosporin A metabolite M13 (CHEBI:140166) has functional parent cyclosporin A metabolite M21 (CHEBI:140171) cyclosporin A metabolite M25 (CHEBI:140172) has functional parent cyclosporin A metabolite M21 (CHEBI:140171) IUPAC Name (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone Synonyms Sources 9-L-leucinecyclosporin A ChemIDplus Csa M21 ChemIDplus cyclosporin A metabolite AM4N ChEBI cyclosporin metabolite AM4N ChEBI cyclosporin metabolite M21 ChEBI cyclosporine A metabolite AM4N ChEBI cyclosporine A metabolite M21 ChEBI cyclosporine metabolite AM4N ChEBI cyclosporine metabolite M21 ChEBI Registry Number Type Source 89270-23-5 CAS Registry Number ChemIDplus Citations Types Sources 2642763 PubMed citation Europe PMC 2784905 PubMed citation Europe PMC 2948307 PubMed citation Europe PMC 7914868 PubMed citation Europe PMC 8349948 PubMed citation Europe PMC 8894806 PubMed citation Europe PMC 9106068 PubMed citation Europe PMC 9180163 PubMed citation Europe PMC 9263386 PubMed citation Europe PMC Last Modified 16 February 2018