CHEBI:140164 - cyclosporin A metabolite M9

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ChEBI Name cyclosporin A metabolite M9 ChEBI ID CHEBI:140164 Definition A cyclosporin A derivative that is cyclosporin A in which the N-methylleucine residues at positions 6 and 9 have both undergone oxidation by hydroxylation at the carbon bearing the two methyl groups, and in which while the N-methylleucine residue at position 4 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 C61H109N11O14 Net Charge 0 Average Mass 1220.586 Monoisotopic Mass 1219.81555 InChI InChI=1S/C61H109N11O14/c1-24-26-27-37(11)49(74)48-53(78)65-40(25-2)55(80)67(18)32-45(73)64-41(28-33(3)4)51(76)66-46(35(7)8)58(83)69(20)43(30-60(14,15)85)52(77)62-38(12)50(75)63-39(13)54(79)70(21)44(31-61(16,17)86)57(82)68(19)42(29-34(5)6)56(81)71(22)47(36(9)10)59(84)72(48)23/h24,26,33-44,46-49,74,85-86H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t37-,38+,39-,40+,41+,42+,43+,44+,46+,47+,48+,49-/m1/s1 InChIKey WTDYXGYWROEPQE-FQYNWTTGSA-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)=O)C)=O)C)=O)C)CC(O)(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 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 M9 (CHEBI:140164) has functional parent cyclosporin A metabolite M16 (CHEBI:140163) cyclosporin A metabolite M9 (CHEBI:140164) has role drug metabolite (CHEBI:49103) cyclosporin A metabolite M9 (CHEBI:140164) is a cyclosporin A derivative (CHEBI:140151) cyclosporin A metabolite M9 (CHEBI:140164) is a tertiary alcohol (CHEBI:26878) 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]-9,18-bis(2-hydroxy-2-methylpropyl)-6,24-diisobutyl-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 AM4N69 ChEBI cyclosporin A metabolite AM4N69 ChEBI cyclosporin metabolite AM4N69 ChEBI cyclosporin metabolite M9 ChEBI cyclosporine A metabolite AM4N69 ChEBI cyclosporine A metabolite M9 ChEBI cyclosporine metabolite AM4N69 ChEBI cyclosporine metabolite M9 ChEBI M9 ChEBI Citations Types Sources 12395977 PubMed citation Europe PMC 2642763 PubMed citation Europe PMC Last Modified 16 February 2018