input word = C00046088

Metabolite InformationStructural formula
Name Longibrachin LGA I
Formula C90H149N23O24
Mw 1936.11458286
CAS RN 97242-16-5
C_ID C00046088 ,
InChIKey NXYQVPDHTKILPP-UHFFFAOYNA-N
InChICode InChI=1S/C90H149N23O24/c1-45(2)41-57(71(126)109-90(25,26)82(137)113-40-30-33-58(113)72(127)103-63(46(3)4)73(128)111-89(23,24)81(136)112-88(21,22)79(134)102-55(35-38-60(92)117)69(124)101-54(34-37-59(91)116)68(123)98-53(44-114)42-52-31-28-27-29-32-52)99-62(119)43-94-75(130)83(11,12)110-74(129)64(47(5)6)104-80(135)87(19,20)108-70(125)56(36-39-61(93)118)100-65(120)48(7)95-77(132)85(15,16)106-67(122)50(9)97-78(133)86(17,18)107-66(121)49(8)96-76(131)84(13,14)105-51(10)115/h27-29,31-32,45-50,53-58,63-64,114H,30,33-44H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,130)(H,95,132)(H,96,131)(H,97,133)(H,98,123)(H,99,119)(H,100,120)(H,101,124)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t48-,49-,50+,53+,54-,55+,56-,57-,58-,63-,64-/m1/s1
SMILES CC(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)N[C@H](CCC(=O)N)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(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NC(C)(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)CCC(=O)N)CCC(=O)N)C)C(C)C)C)(C)NC(=O)C
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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