input word = C00018186

Metabolite InformationStructural formula
Name Aplasmomycin B
Formula C42H62BO15
Mw 806.40887131
CAS RN 68193-20-4
C_ID C00018186 ,
InChIKey OIBTYVKUADDSRJ-MIMPSMLTNA-N
InChICode InChI=1S/C42H66BO15/c1-22-16-18-33-39(6,7)31(45)14-10-12-27-20-29(24(3)48-27)51-38(47)36-42-23(2)17-19-34(54-42)40(8,9)32(50-26(5)44)15-11-13-28-21-30(25(4)49-28)52-37(46)35-41(22,53-33)57-43(55-35,56-36)58-42/h10-13,22-25,27-36,45H,14-21H2,1-9H3,43H4/q-1/b12-10-,13-11-/t22-,23-,24-,25-,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,41-,42-/m1/s1
SMILES O1[C@]23[C@@H](CC[C@H]1C([C@H](C/C=C\[C@H]1O[C@H](C)[C@H](OC(=O)[C@@H]4[C@@]56O[C@@H](CC[C@H]5C)C([C@@H](C/C=C\[C@H]5O[C@H](C)[C@@H](OC(=O)[C@H]3[O-][BH4+3]([O-]2)([O-]6)[O-]4)C5)OC(=O)C)(C)C)C1)O)(C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces griseus Ref.
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