cyclosporin A metabolite M21 (CHEBI:140171)

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CHEBI:140171 - cyclosporin A metabolite M21

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ChEBI ID	CHEBI:140171
ChEBI Name	cyclosporin A metabolite M21
Stars
Definition	A cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation.
Last Modified	16 February 2018
Submitter	Gareth Owen
Downloads	Molfile

Formula	C61H109N11O12
Net Charge	0
Average Mass	1188.608
Monoisotopic Mass	1187.82572
SMILES	C/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)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChI	InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-55(78)65-42(25-2)57(80)67(18)32-47(73)64-43(28-33(3)4)53(76)66-48(37(11)12)60(83)68(19)44(29-34(5)6)54(77)62-40(16)52(75)63-41(17)56(79)69(20)45(30-35(7)8)58(81)70(21)46(31-36(9)10)59(82)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
InChIKey	MIIRLHRXLLVIMF-WKHWYDSQSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:960)
	blood (UBERON:0000178)	PubMed (2642763)
	liver (BTO:0000759)	PubMed (1362930)

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	drug metabolite

ChEBI Ontology

Outgoing Relation(s)
	cyclosporin A metabolite M21 (CHEBI:140171) has role drug metabolite (CHEBI:49103)
	cyclosporin A metabolite M21 (CHEBI:140171) is a cyclosporin A derivative (CHEBI:140151)
Incoming Relation(s)
	cyclosporin A metabolite M13 (CHEBI:140166) has functional parent cyclosporin A metabolite M21 (CHEBI:140171)
	cyclosporin A metabolite M25 (CHEBI:140172) has functional parent cyclosporin A metabolite M21 (CHEBI:140171)

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]-6,9,18,24-tetraisobutyl-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
cyclosporine metabolite AM4N	ChEBI
cyclosporine metabolite M21	ChEBI
cyclosporine A metabolite AM4N	ChEBI
cyclosporin metabolite M21	ChEBI
cyclosporin A metabolite AM4N	ChEBI
cyclosporine A metabolite M21	ChEBI

Registry Numbers	Sources
CAS:89270-23-5	ChemIDplus

Citations