input word = C00044842

Metabolite InformationStructural formula
Name Kahalalide F
Formula C75H124N14O16
Mw 1476.93197402
CAS RN 149204-42-2
C_ID C00044842 ,
InChIKey RCGXNDQKCXNWLO-SPPUAHCQNA-N
InChICode InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-22-/t44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60-,61-,62-/m0/s1
SMILES C(=O)(CCCC(C)C)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N1[C@H](CCC1)C(=O)N[C@H](C(=O)N[C@H]([C@H](CC)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)C(C)C)Cc1ccccc1)C(C)C)C)CCCN
Start Substs in Alk. Biosynthesis (Prediction) L-Lys L-Asp
Organism
Kingdom Family Species Reference
AnimaliaPlacobranchidaeElysia rufescens Ref.
--Byropsis pennata Ref.
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