input word = C00016472

Metabolite InformationStructural formula
Name Iturin C4
Formula C51H79N11O15
Mw 1085.57571094
CAS RN 164740-76-5
C_ID C00016472 ,
InChIKey CGQYYXNSWBOOCW-UHFFFAOYNA-N
InChICode InChI=1S/C51H79N11O15/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-43(68)56-37(27-44(69)70)48(74)58-34(23-30-16-18-32(64)19-17-30)45(71)59-35(25-41(53)66)46(72)57-33(20-21-40(52)65)51(77)62-22-12-15-39(62)50(76)60-36(26-42(54)67)47(73)61-38(28-63)49(75)55-31/h16-19,29,31,33-39,63-64H,3-15,20-28H2,1-2H3,(H2,52,65)(H2,53,66)(H2,54,67)(H,55,75)(H,56,68)(H,57,72)(H,58,74)(H,59,71)(H,60,76)(H,61,73)(H,69,70)/t29-,31-,33-,34+,35+,36-,37-,38+,39-/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]1CCCCCCCCCC[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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