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CHEBI:140167 - cyclosporin A metabolite M10

ChEBI IDCHEBI:140167
ChEBI Namecyclosporin A metabolite M10
Stars
DefinitionA cyclosporin A derivative that is cyclosporin A in which residues 4 and 9 (both N-methylleucine) have undergone oxidation so as to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case.
Last Modified16 February 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC62H111N11O14
Net Charge0
Average Mass1234.633
Monoisotopic Mass1233.83120
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)[C@@H](CC(C)(C)O)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/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)44(31-61(14,15)86)53(78)66-47(36(7)8)59(84)69(20)42(29-34(3)4)52(77)63-39(12)51(76)64-40(13)55(80)71(22)45(32-62(16,17)87)58(83)70(21)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,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1
InChIKeyFHFDDWFOTNDTNQ-LBKIHLNRSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:960) blood (UBERON:0000178) PubMed (2642763)
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 M10 (CHEBI:140167) has functional parent cyclosporin A metabolite M1 (CHEBI:140152)
cyclosporin A metabolite M10 (CHEBI:140167) has role drug metabolite (CHEBI:49103)
cyclosporin A metabolite M10 (CHEBI:140167) is a cyclosporin A derivative (CHEBI:140151)
cyclosporin A metabolite M10 (CHEBI:140167) 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]-9,24-bis(2-hydroxy-2-methylpropyl)-6,18-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  Source
cyclosporin metabolite M10ChEBI
cyclosporin metabolite AM49ChEBI
cyclosporine metabolite M10ChEBI
cyclosporin A metabolite AM49ChEBI
cyclosporine metabolite AM49ChEBI
M10ChEBI
Citations