input word = C00037356

Metabolite InformationStructural formula
Name Iturin A-8
Formula C51H80N21O14
Mw 1210.61936142
CAS RN 83856-07-9
C_ID C00037356 ,
InChIKey SYWSRNVDWIDEAD-KEVKIMFSNA-N
InChICode InChI=1S/C51H80N12O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)46(72)59-34(23-30-16-18-32(65)19-17-30)45(71)60-36(26-42(54)68)47(73)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)61-37(27-43(55)69)48(74)62-38(28-64)49(75)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,76)(H,62,74)/t29-,31+,33-,34+,35-,36+,37+,38-,39-/m0/s1
SMILES CCC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys
Organism
Kingdom Family Species Reference
BacteriaBacillaceaeBacillus amyloliquefaciens strain RC-2 Ref.
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OrganismBacillus amyloliquefaciens strain RC-2
ReferenceHiradate,Phytochem.,61,(2002),693