input word = C00018279

Metabolite InformationStructural formula
Name Herbicolin A
Formula C58H101N13O20
Mw 1299.72858276
CAS RN 74188-23-1
C_ID C00018279 ,
InChIKey GMKUYPOKOFFZTR-XTWUAVQWNA-N
InChICode InChI=1S/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10-/t31-,32+,33-,34+,36+,37-,38-,39-,44+,45+,46+,47-,48-,49-,57+/m0/s1
SMILES C1NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]([C@@H](OC(=O)[C@@H](NC(=O)[C@H](N(C1=O)C)[C@@H](C)O)CCCNC(=N)N)C)NC(=O)/C(=C/C)/NC(=O)C[C@H](O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)CCCCCCCCCCC)[C@@H](O)C)CC(C)C)CCC(=O)N
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys L-Arg L-Ala
Organism
Kingdom Family Species Reference
BacteriaEnterobacteriaceaeErwinia herbicola A 111 Ref.
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