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CHEBI:140166 - cyclosporin A metabolite M13

ChEBI IDCHEBI:140166
ChEBI Namecyclosporin A metabolite M13
Stars
DefinitionA cyclosporin A derivative that is cyclosporin A in which the residue-9 N-methylleucine moiety has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups, while the residue-4 N-methylleucine moiety has undergone N-demethylation.
Last Modified16 February 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC61H109N11O13
Net Charge0
Average Mass1204.607
Monoisotopic Mass1203.82063
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C61H109N11O13/c1-24-26-27-38(13)50(74)49-54(78)65-41(25-2)56(80)67(18)32-46(73)64-42(28-33(3)4)52(76)66-47(36(9)10)59(83)68(19)43(29-34(5)6)53(77)62-39(14)51(75)63-40(15)55(79)70(21)45(31-61(16,17)85)58(82)69(20)44(30-35(7)8)57(81)71(22)48(37(11)12)60(84)72(49)23/h24,26,33-45,47-50,74,85H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1
InChIKeyMKDBJZSSZKCAQL-AKQVMVHGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:960)
liver (BTO:0000759) PubMed (1362930)
bile (UBERON:0001970) PubMed (3538573)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
ChEBI Ontology
Outgoing Relation(s)
cyclosporin A metabolite M13 (CHEBI:140166) has functional parent cyclosporin A metabolite M1 (CHEBI:140152)
cyclosporin A metabolite M13 (CHEBI:140166) has functional parent cyclosporin A metabolite M21 (CHEBI:140171)
cyclosporin A metabolite M13 (CHEBI:140166) has role drug metabolite (CHEBI:49103)
cyclosporin A metabolite M13 (CHEBI:140166) is a cyclosporin A derivative (CHEBI:140151)
cyclosporin A metabolite M13 (CHEBI:140166) 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-(2-hydroxy-2-methylpropyl)-6,18,24-triisobutyl-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  Source
cyclosporin A metabolite AM4N9ChEBI
AM4N9ChEBI
cyclosporine metabolite AM4N9ChEBI
cyclosporin metabolite M13ChEBI
M13ChEBI
cyclosporine A metabolite AM4N9ChEBI
Citations