input word = C00031566

Metabolite InformationStructural formula
Name Aeruginopeptin 95-A
Formula C56H75N9O17
Mw 1145.52809204
CAS RN 152510-31-1
C_ID C00031566 ,
InChIKey BIEZHRIRLVWXFT-CGSVHVCKNA-N
InChICode InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1
SMILES C1C[C@H](N2[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@@H]1C2=O)Cc1ccc(cc1)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)O)[C@@H](C)O)C)[C@H](CC)C)Cc1ccccc1)C)[C@@H](C)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-Phe
Organism
Kingdom Family Species Reference
--Microcystis aeruginosa M228 Ref.
--Microcystis aeruginosa TAC95 Ref.
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