input word = C00001517

Metabolite InformationStructural formula
Name Cyclosporin A
Formula C62H111N11O12
Mw 1201.84136809
CAS RN 59865-13-3
C_ID C00001517 ,
InChIKey PMATZTZNYRCHOR-HUSNQBMLNA-N
InChICode InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41-,42-,43+,44+,45+,46-,47+,49-,50+,51+,52-/m1/s1
SMILES C1(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H]1CC(C)C)C)C(C)C)CC(C)C)C)C)CC)[C@@H]([C@@H](C/C=C/C)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Arg L-Ala
Organism
Kingdom Family Species Reference
FungiOphiocordycipitaceaeTolypocladium inflatum Ref.
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