input word = C00016111

Metabolite InformationStructural formula
Name Aflastatin A
Formula C62H115NO24
Mw 1257.78090361
CAS RN 179729-59-0
C_ID C00016111 ,
InChIKey VAQYWUJSXJULKR-YBXIOHQQNA-N
InChICode InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-77,79-84,86H,12-20,22-28H2,1-11H3/b31-21+,49-48+/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39+,40-,41+,42-,43+,44-,45-,46+,47+,50+,51+,52+,53-,55+,56-,57+,58-,59-,60-,62-/m0/s1
SMILES C\1(=C(/C(=C/[C@H](C[C@H](C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@@H](C[C@@H]([C@@H]([C@@H]([C@H]([C@@H](C[C@@H](C[C@@H](C[C@@H]([C@H]([C@@H]([C@H]([C@@H](C[C@H]2O[C@@]([C@H]([C@H]([C@@H]2O)O)O)(O)C[C@@H](CCCCCCCCC)O)O)O)O)O)O)O)O)O)C)O)C)O)O)C)O)C)O)C)O)O)C)C)/C)\O)/C(=O)N([C@@H](C1=O)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys L-Arg L-Ala
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces sp. MRI 142 Ref.
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