cyclosporin A metabolite M18 (CHEBI:140175)

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CHEBI:140175 - cyclosporin A metabolite M18

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ChEBI ID	CHEBI:140175
ChEBI Name	cyclosporin A metabolite M18
Stars
Definition	A cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring.
Last Modified	17 February 2018
Submitter	Gareth Owen
Downloads	Molfile

Formula	C62H111N11O13
Net Charge	0
Average Mass	1218.634
Monoisotopic Mass	1217.83628
SMILES	[H]C1(CCO)C[C@@H](C)[C@]([H])([C@H]2C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[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)N2C)O1
InChI	InChI=1S/C62H111N11O13/c1-24-43-58(81)67(17)32-48(75)68(18)44(27-33(2)3)55(78)66-49(37(10)11)61(84)69(19)45(28-34(4)5)54(77)63-40(15)53(76)64-41(16)57(80)70(20)46(29-35(6)7)59(82)71(21)47(30-36(8)9)60(83)72(22)50(38(12)13)62(85)73(23)51(56(79)65-43)52-39(14)31-42(86-52)25-26-74/h33-47,49-52,74H,24-32H2,1-23H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t39-,40+,41-,42?,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChIKey	OPQZHVFVHOLQNE-JFGKHBSWSA-N

Species of Metabolite	Component	Source	Comments
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:	drug metabolite

ChEBI Ontology

Outgoing Relation(s)
	cyclosporin A metabolite M18 (CHEBI:140175) has functional parent cyclosporin A metabolite M17 (CHEBI:140154)
	cyclosporin A metabolite M18 (CHEBI:140175) has role drug metabolite (CHEBI:49103)
	cyclosporin A metabolite M18 (CHEBI:140175) is a cyclosporin A derivative (CHEBI:140151)
	cyclosporin A metabolite M18 (CHEBI:140175) is a oxolanes (CHEBI:26912)
Incoming Relation(s)
Incoming Relation(s)	cyclosporin A metabolite M1c_AL (CHEBI:140176) has functional parent cyclosporin A metabolite M18 (CHEBI:140175)

IUPAC Name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(2R,3R)-5-(2-hydroxyethyl)-3-methyltetrahydrofuran-2-yl]-6,9,18,24-tetraisobutyl-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
cyclosporine A metabolite M18	ChEBI
cyclosporine metabolite AM1c	ChEBI
cyclosporin metabolite M18	ChEBI
AM1c	ChEBI
cyclosporine metabolite M18	ChEBI
cyclosporin metabolite AM1c	ChEBI

Citations