cyclosporin A metabolite M9 (CHEBI:140164)

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CHEBI:140164 - cyclosporin A metabolite M9

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ChEBI ID	CHEBI:140164
ChEBI Name	cyclosporin A metabolite M9
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Definition	A cyclosporin A derivative that is cyclosporin A in which the N-methylleucine residues at positions 6 and 9 have both undergone oxidation by hydroxylation at the carbon bearing the two methyl groups, and in which while the N-methylleucine residue at position 4 has undergone N-demethylation.
Last Modified	16 February 2018
Submitter	Gareth Owen
Downloads	Molfile

Formula	C61H109N11O14
Net Charge	0
Average Mass	1220.606
Monoisotopic Mass	1219.81555
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)O)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
InChI	InChI=1S/C61H109N11O14/c1-24-26-27-37(11)49(74)48-53(78)65-40(25-2)55(80)67(18)32-45(73)64-41(28-33(3)4)51(76)66-46(35(7)8)58(83)69(20)43(30-60(14,15)85)52(77)62-38(12)50(75)63-39(13)54(79)70(21)44(31-61(16,17)86)57(82)68(19)42(29-34(5)6)56(81)71(22)47(36(9)10)59(84)72(48)23/h24,26,33-44,46-49,74,85-86H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t37-,38+,39-,40+,41+,42+,43+,44+,46+,47+,48+,49-/m1/s1
InChIKey	WTDYXGYWROEPQE-FQYNWTTGSA-N

Species of Metabolite	Component	Source	Comments
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:	drug metabolite

ChEBI Ontology

Outgoing Relation(s)
	cyclosporin A metabolite M9 (CHEBI:140164) has functional parent cyclosporin A metabolite M16 (CHEBI:140163)
	cyclosporin A metabolite M9 (CHEBI:140164) has role drug metabolite (CHEBI:49103)
	cyclosporin A metabolite M9 (CHEBI:140164) is a cyclosporin A derivative (CHEBI:140151)
	cyclosporin A metabolite M9 (CHEBI:140164) 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]-9,18-bis(2-hydroxy-2-methylpropyl)-6,24-diisobutyl-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 A metabolite M9	ChEBI
cyclosporine A metabolite AM4N69	ChEBI
cyclosporin metabolite AM4N69	ChEBI
cyclosporine metabolite M9	ChEBI
cyclosporin metabolite M9	ChEBI
cyclosporine metabolite AM4N69	ChEBI

Citations