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cyclosporin A metabolite M1A

Properties

Image

Occurences in reactions

MNX_ID

MNXM746096

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₆₂H₁₀₉N₁₁O₁₄

charge

mass

1231.81555

reference

chebi:140178

InChIKey

BEDOPNJARNLRIQ-ZGBBRUJZSA-N

InChI

InChI=1S/C62H109N11O14/c1-24-42-58(83)67(17)32-47(74)68(18)43(28-33(2)3)55(80)66-49(37(10)11)61(86)69(19)44(29-34(4)5)54(79)63-40(15)53(78)64-41(16)57(82)70(20)45(30-35(6)7)59(84)71(21)46(31-36(8)9)60(85)72(22)50(38(12)13)62(87)73(23)51(56(81)65-42)52(77)39(14)26-25-27-48(75)76/h25,27,33-46,49-52,77H,24,26,28-32H2,1-23H3,(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,75,76)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,49+,50+,51+,52-/m1/s1

SMILES

CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:140178 chebi:140178	cyclosporin A metabolite M1A (2E,5R,6R)-6-[(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]-6-hydroxy-5-methylhex-2-enoic acid AM1A M1A cyclosporin A metabolite AM1A cyclosporin metabolite AM1A cyclosporin metabolite M1A cyclosporine A metabolite AM1A cyclosporine A metabolite M1A cyclosporine metabolite AM1A cyclosporine metabolite M1A