input word = C00055269

Metabolite InformationStructural formula
Name Bass hepcidin
Formula C86H135N29O25S9
Mw 2261.76702765
CAS RN 452112-54-8
C_ID C00055269
InChIKey WRICMBZEVBHDEU-QBYCIMDWSA-N
InChICode InChI=1S/C86H135N29O25S9/c1-41(2)66(82(137)112-58(39-147)79(134)110-54(35-143)76(131)101-45(18-11-22-95-86(92)93)70(125)106-50(84(139)140)26-43-15-8-5-9-16-43)114-65(121)31-97-68(123)52(33-141)99-64(120)30-96-67(122)51(32-116)107-71(126)46(20-24-149-3)102-73(128)49(28-62(89)118)105-81(136)60-19-12-23-115(60)83(138)59(40-148)113-80(135)57(38-146)109-74(129)48(27-61(88)117)104-77(132)55(36-144)111-78(133)56(37-145)108-72(127)47(25-42-13-6-4-7-14-42)103-69(124)44(17-10-21-94-85(90)91)100-75(130)53(34-142)98-63(119)29-87/h4-9,13-16,41,44-60,66,116,141-148H,10-12,17-40,87H2,1-3H3,(H2,88,117)(H2,89,118)(H,96,122)(H,97,123)(H,98,119)(H,99,120)(H,100,130)(H,101,131)(H,102,128)(H,103,124)(H,104,132)(H,105,136)(H,106,125)(H,107,126)(H,108,127)(H,109,129)(H,110,134)(H,111,133)(H,112,137)(H,113,135)(H,114,121)(H,139,140)(H4,90,91,94)(H4,92,93,95)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
SMILES O=C(N1CCC[C@H]1C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC2=CC=CC=C2)=O)CCCNC(N)=N)=O)CS)=O)CS)=O)C(C)C)=O)=O)CS)=O)=O)CO)=O)CCSC)=O)CC(N)=O)=O)[C@H](CS)NC([C@@H](NC([C@H](CC(N)=O)NC([C@H](CS)NC([C@H](CS)NC([C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](CS)NC(CN)=O)=O)CCCNC(N)=N)=O)=O)=O)=O)=O)CS)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Morone chrysops x Morone saxatilis Ref.
zoom in