CHEBI:140178 - cyclosporin A metabolite M1A

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ChEBI Name cyclosporin A metabolite M1A ChEBI ID CHEBI:140178 Definition A cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. 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 C62H109N11O14 Net Charge 0 Average Mass 1232.597 Monoisotopic Mass 1231.81555 InChI InChI=1S/C62H109N11O14/c1-24-42-58(83)67(17)32-47(74)68(18)43(28-33(2)3)55(80)66-49(37(10)11)61(86)69(19)44(29-34(4)5)54(79)63-40(15)53(78)64-41(16)57(82)70(20)45(30-35(6)7)59(84)71(21)46(31-36(8)9)60(85)72(22)50(38(12)13)62(87)73(23)51(56(81)65-42)52(77)39(14)26-25-27-48(75)76/h25,27,33-46,49-52,77H,24,26,28-32H2,1-23H3,(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,75,76)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,49+,50+,51+,52-/m1/s1 InChIKey BEDOPNJARNLRIQ-ZGBBRUJZSA-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)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(=O)O)C)O Metabolite of Species Details Homo sapiens (NCBI:txid960) Found in blood (UBERON:0000178). See: PubMed Homo sapiens (NCBI:txid960) Found in urine (BTO:0001419). 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 ) Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Biological Role(s): drug metabolite View more via ChEBI Ontology ChEBI Ontology Outgoing cyclosporin A metabolite M1A (CHEBI:140178) has functional parent cyclosporin A metabolite M17 (CHEBI:140154) cyclosporin A metabolite M1A (CHEBI:140178) has role drug metabolite (CHEBI:49103) cyclosporin A metabolite M1A (CHEBI:140178) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020) cyclosporin A metabolite M1A (CHEBI:140178) is a cyclosporin A derivative (CHEBI:140151) IUPAC Name (2E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-6-hydroxy-5-methylhex-2-enoic acid Synonyms Sources AM1A ChEBI cyclosporin A metabolite AM1A ChEBI cyclosporin metabolite AM1A ChEBI cyclosporin metabolite M1A ChEBI cyclosporine A metabolite AM1A ChEBI cyclosporine A metabolite M1A ChEBI cyclosporine metabolite AM1A ChEBI cyclosporine metabolite M1A ChEBI M1A ChEBI Citations Types Sources 1679393 PubMed citation Europe PMC 1804640 PubMed citation Europe PMC 1804641 PubMed citation Europe PMC Last Modified 18 February 2018