CHEBI:140163 - cyclosporin A metabolite M16

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ChEBI Name cyclosporin A metabolite M16 ChEBI ID CHEBI:140163 Definition A cyclosporin A derivative that is cyclosporin A in which residues 6 and 9 (both N-methylleucine) have undergone oxidation so a to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. 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 C62H111N11O14 Net Charge 0 Average Mass 1234.612 Monoisotopic Mass 1233.83120 InChI InChI=1S/C62H111N11O14/c1-25-27-28-38(11)50(75)49-54(79)65-41(26-2)56(81)67(18)33-46(74)68(19)42(29-34(3)4)52(77)66-47(36(7)8)59(84)70(21)44(31-61(14,15)86)53(78)63-39(12)51(76)64-40(13)55(80)71(22)45(32-62(16,17)87)58(83)69(20)43(30-35(5)6)57(82)72(23)48(37(9)10)60(85)73(49)24/h25,27,34-45,47-50,75,86-87H,26,28-33H2,1-24H3,(H,63,78)(H,64,76)(H,65,79)(H,66,77)/b27-25+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1 InChIKey DHYRUKVBFYZAJH-LBKIHLNRSA-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](N(C)C(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 M16 (CHEBI:140163) has functional parent cyclosporin A metabolite M1 (CHEBI:140152) cyclosporin A metabolite M16 (CHEBI:140163) has role drug metabolite (CHEBI:49103) cyclosporin A metabolite M16 (CHEBI:140163) is a cyclosporin A derivative (CHEBI:140151) cyclosporin A metabolite M16 (CHEBI:140163) is a tertiary alcohol (CHEBI:26878) Incoming cyclosporin A metabolite M9 (CHEBI:140164) has functional parent cyclosporin A metabolite M16 (CHEBI:140163) 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-1,4,7,10,12,15,19,25,28-nonamethyl-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 AM69 ChEBI cyclosporin A metabolite AM69 ChEBI cyclosporin metabolite AM69 ChEBI cyclosporin metabolite M16 ChEBI cyclosporine A metabolite AM69 ChEBI cyclosporine A metabolite M16 ChEBI cyclosporine metabolite AM69 ChEBI cyclosporine metabolite M16 ChEBI M16 ChEBI Citation Type Source 2642763 PubMed citation Europe PMC Last Modified 16 February 2018