input word = C00050286

Metabolite InformationStructural formula
Name Kahalalide J
Formula C61H94N10O17
Mw 1238.67984165
CAS RN 190710-81-7
C_ID C00050286 ,
InChIKey BDIMJXXNMCZHLK-IHYIXTABNA-N
InChICode InChI=1S/C61H94N10O17/c1-35(2)18-10-7-15-23-40(74)30-50(76)63-46(31-51(77)78)56(82)67-45(28-39-21-13-9-14-22-39)55(81)68-48(34-73)58(84)70-52(37(5)6)60(86)71-32-41(75)29-49(71)59(85)69-47(33-72)57(83)65-43(26-36(3)4)53(79)66-44(27-38-19-11-8-12-20-38)54(80)64-42(61(87)88)24-16-17-25-62/h8-9,11-14,19-22,35-37,40-49,52,72-75H,7,10,15-18,23-34,62H2,1-6H3,(H,63,76)(H,64,80)(H,65,83)(H,66,79)(H,67,82)(H,68,81)(H,69,85)(H,70,84)(H,77,78)(H,87,88)/t40-,41-,42+,43-,44+,45+,46-,47+,48+,49+,52-/m1/s1
SMILES N1(C[C@@H](C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)Cc1ccccc1)CC(C)C)CO)O)C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)C[C@@H](CCCCCC(C)C)O)Cc1ccccc1)C(C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Lys L-Asp
Organism
Kingdom Family Species Reference
AnimaliaPlacobranchidaeElysia rufescens Ref.
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