input word = C00016470

Metabolite InformationStructural formula
Name Iturin C2
Formula C49H75N11O15
Mw 1057.54441081
CAS RN 164740-74-3
C_ID C00016470 ,
InChIKey INOHDOJRSYQZCX-UHFFFAOYNA-N
InChICode InChI=1S/C49H75N11O15/c1-3-27(2)11-8-6-4-5-7-9-12-29-22-41(66)54-35(25-42(67)68)46(72)56-32(21-28-14-16-30(62)17-15-28)43(69)57-33(23-39(51)64)44(70)55-31(18-19-38(50)63)49(75)60-20-10-13-37(60)48(74)58-34(24-40(52)65)45(71)59-36(26-61)47(73)53-29/h14-17,27,29,31-37,61-62H,3-13,18-26H2,1-2H3,(H2,50,63)(H2,51,64)(H2,52,65)(H,53,73)(H,54,66)(H,55,70)(H,56,72)(H,57,69)(H,58,74)(H,59,71)(H,67,68)/t27-,29+,31+,32+,33-,34+,35-,36-,37-/m0/s1
SMILES C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCCCCCC[C@H](CC)C)CO)CC(=O)N)CCC2)CCC(=O)N)CC(=O)N)Cc1ccc(cc1)O)CC(=O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys
Organism
Kingdom Family Species Reference
BacteriaBacillaceaeBacillus sp. A2822 Ref.
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