input word = C00018132

Metabolite InformationStructural formula
Name Polymyxin S1
Formula C53H91N15O15
Mw 1177.68190735
CAS RN 63700-38-9
C_ID C00018132 ,
InChIKey QKTORMYLLAWGLE-UHFFFAOYNA-N
InChICode InChI=1S/C53H91N15O15/c1-6-28(2)12-10-11-15-40(73)59-33(16-21-54)47(77)67-43(31(5)72)53(83)65-39(27-69)50(80)62-37-20-25-58-51(81)41(29(3)70)66-48(78)36(19-24-57)61-44(74)35(18-23-56)63-52(82)42(30(4)71)68-49(79)38(26-32-13-8-7-9-14-32)64-45(75)34(17-22-55)60-46(37)76/h7-9,13-14,28-31,33-39,41-43,69-72H,6,10-12,15-27,54-57H2,1-5H3,(H,58,81)(H,59,73)(H,60,76)(H,61,74)(H,62,80)(H,63,82)(H,64,75)(H,65,83)(H,66,78)(H,67,77)(H,68,79)/t28-,29-,30+,31+,33+,34+,35+,36+,37-,38-,39+,41+,42-,43-/m0/s1
SMILES [C@H]1(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)Cc1ccccc1)CCN)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)CCCC[C@H](CC)C)[C@@H](O)C)CCN)CCN
Start Substs in Alk. Biosynthesis (Prediction) L-Asp
Organism
Kingdom Family Species Reference
BacteriaBacillaceaeBacillus polymyxa Rs-6 Ref.
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OrganismBacillus polymyxa Rs-6
ReferenceShoji,J. Antibiotics,30,(1977),427