input word = C00046092

Metabolite InformationStructural formula
Name Longibrachin LGB II
Formula C90H148N22O25
Mw 1937.09859844
CAS RN 161726-96-1
C_ID C00046092 ,
InChIKey WNJXIBZMJXEWMI-UHFFFAOYNA-N
InChICode InChI=1S/C85H140N20O23/c1-43(2)39-54(92-57(109)41-87-70(121)78(11,12)102-69(120)60(45(5)6)96-75(126)82(19,20)100-63(114)48(9)90-73(124)81(17,18)99-62(113)47(8)89-72(123)80(15,16)98-61(112)46(7)88-71(122)79(13,14)97-49(10)107)66(117)101-85(25,26)77(128)105-38-30-33-55(105)67(118)95-59(44(3)4)68(119)103-84(23,24)76(127)104-83(21,22)74(125)94-53(35-37-58(110)111)65(116)93-52(34-36-56(86)108)64(115)91-51(42-106)40-50-31-28-27-29-32-50/h27-29,31-32,43-48,51-55,59-60,106H,30,33-42H2,1-26H3,(H2,86,108)(H,87,121)(H,88,122)(H,89,123)(H,90,124)(H,91,115)(H,92,109)(H,93,116)(H,94,125)(H,95,118)(H,96,126)(H,97,107)(H,98,112)(H,99,113)(H,100,114)(H,101,117)(H,102,120)(H,103,119)(H,104,127)(H,110,111)/t46-,47-,48-,51+,52-,53+,54-,55+,59+,60-/m0/s1
SMILES CC(C)(NC(=O)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)Cc1ccccc1)CCC(=O)N
Start Substs in Alk. Biosynthesis (Prediction) L-Lys L-Arg L-Ala L-Asp
Organism
Kingdom Family Species Reference
FungiHypocreaceaeTrichoderma longibrachiatum Ref.
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