input word = C00031564

Metabolite InformationStructural formula
Name Aeruginopeptin 228-A
Formula C52H68N8O15
Mw 1044.48041356
CAS RN 152510-33-3
C_ID C00031564 ,
InChIKey UXBXSFBQJFREKB-ZXVLZJCUNA-N
InChICode InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/t27-,28+,29+,35+,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1
SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)C(CCC(N)=O)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)OC1=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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