input word = C00050157

Metabolite InformationStructural formula
Name Massetolide C
Formula C57H101N9O16
Mw 1167.73662825
CAS RN 186409-60-9
C_ID C00050157 ,
InChIKey QLBHHKHBJWIIDN-VXETYRQRNA-N
InChICode InChI=1S/C57H101N9O16/c1-13-16-17-18-19-20-21-22-37(69)28-44(70)58-39(25-31(4)5)50(74)59-38(23-24-45(71)72)49(73)66-48-36(12)82-57(81)47(35(11)15-3)65-54(78)43(30-68)63-51(75)40(26-32(6)7)60-53(77)42(29-67)62-52(76)41(27-33(8)9)61-55(79)46(34(10)14-2)64-56(48)80/h31-43,46-48,67-69H,13-30H2,1-12H3,(H,58,70)(H,59,74)(H,60,77)(H,61,79)(H,62,76)(H,63,75)(H,64,80)(H,65,78)(H,66,73)(H,71,72)/t34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,46-,47+,48+/m0/s1
SMILES CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)NC([C@@H](C)CC)C(=O)O[C@@H]1C
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys L-Arg L-Ala
Organism
Kingdom Family Species Reference
BacteriaPseudomonadaceaePseudomonas sp. Ref.
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