cyclosporin A metabolite M1cAL (CHEBI:140176)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:140176 - cyclosporin A metabolite M1c_AL

Take structure to advanced search

ChEBI ID	CHEBI:140176
ChEBI Name	cyclosporin A metabolite M1c_AL
Stars
ASCII Name	cyclosporin A metabolite M1cAL
Definition	A cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde.
Last Modified	17 February 2018
Submitter	Gareth Owen
Downloads	Molfile

Formula	C62H109N11O13
Net Charge	0
Average Mass	1216.618
Monoisotopic Mass	1215.82063
SMILES	[H]C1(CC=O)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/C62H109N11O13/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/h26,33-47,49-52H,24-25,27-32H2,1-23H3,(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	UFWMVNJLCHMUKS-JFGKHBSWSA-N

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 M1c_AL (CHEBI:140176) has functional parent cyclosporin A metabolite M18 (CHEBI:140175)
	cyclosporin A metabolite M1c_AL (CHEBI:140176) has role drug metabolite (CHEBI:49103)
	cyclosporin A metabolite M1c_AL (CHEBI:140176) is a aldehyde (CHEBI:17478)
	cyclosporin A metabolite M1c_AL (CHEBI:140176) is a cyclosporin A derivative (CHEBI:140151)
	cyclosporin A metabolite M1c_AL (CHEBI:140176) is a oxolanes (CHEBI:26912)

IUPAC Name
{(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-4-methyltetrahydrofuran-2-yl}acetaldehyde

Synonyms	Source
cyclosporine metabolite M1c_AL	ChEBI
M1c_AL	ChEBI
cyclosporin metabolite AM1cAL	ChEBI
cyclosporin metabolite M1c_AL	ChEBI
cyclosporine metabolite AM1cAL	ChEBI
AM1cAL	ChEBI

Citations