input word = C00028079

Metabolite InformationStructural formula
Name Colubricidin A
Formula C96H154Cl3N5O42
Mw 2153.91339722
CAS RN 257939-57-4
C_ID C00028079 ,
InChIKey IHYJOPDXBQFMAW-RVZAINMDNA-N
InChICode InChI=1S/C96H154Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-81(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(138-92(128)51-24-25-104(130)72(69(51)101)91(126)127)70(43(10)133-65)102-90(125)71-66(97)67(98)89(99)103(71)15)40(7)82-84(143-82)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(124)96(129,146-59)33-61(34)139-95-87(145-93-79(122)78(121)76(119)45(12)135-93)86(142-63-30-56(112)68(100)42(9)132-63)83(47(14)137-95)144-94-80(123)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,73-88,93-95,105-114,116-124,129H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,125)(H,126,127)/b21-16+/t34-,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52-,53+,54-,55+,56+,57+,58-,59-,60+,61+,63-,64+,65+,68+,70-,73-,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84-,85-,86-,87-,88+,93-,94-,95-,96-/m0/s1
SMILES [C@H]1([C@H]([C@]2(O[C@@H](C1)[C@H]([C@@H](C[C@@H]([C@@H]([C@H](CCC[C@H]([C@H]1[C@@H]([C@H]([C@H](OC(=O)/C=C/C[C@@H](C[C@@H](C[C@H](CC[C@@H]([C@@H](C2)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O[C@@H]2C[C@H]([C@@H]([C@H](O2)C)O)O)O)C)O[C@H]2C[C@H]([C@@H]([C@H](O2)C)N)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)C)C)O)O)O)[C@@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H](C)O[C@@H]2O[C@@H]([C@@H]([C@@H](C2)OC(=O)c2c(c(n(=O)cc2)C(=O)O)N)NC(=O)c2c(c(c(n2C)Cl)Cl)Cl)C)C)O)C)O)C)C)O1)O)O)C)O)O)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys L-Arg L-Asp
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces sp. LL-C13122 Ref.
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