input word = C00027996

Metabolite InformationStructural formula
Name Calyculin J
Formula C50H80BrN4O15P
Mw 1086.45411731
CAS RN 187991-79-3
C_ID C00027996 ,
InChIKey MBIIYZBJZIEDNW-MPXPMMMRNA-N
InChICode InChI=1S/C50H80BrN4O15P/c1-28(20-22-52)16-14-17-30(3)49(9)44(51)33(6)42(68-49)32(5)36(56)24-39(65-13)43-45(70-71(61,62)63)48(7,8)50(69-43)25-37(57)31(4)38(67-50)19-15-18-34-26-66-47(54-34)29(2)21-23-53-46(60)41(59)40(58)35(27-64-12)55(10)11/h14-18,20,26,29,31-33,35-45,56-59H,19,21,23-25,27H2,1-13H3,(H,53,60)(H2,61,62,63)/b16-14+,18-15+,28-20-,30-17+/t29-,31-,32-,33-,35-,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,49-,50+/m0/s1
SMILES [C@H]1([C@@H](O[C@@]2(C[C@H]1O)C([C@H]([C@H](O2)[C@H](C[C@@H]([C@@H]([C@@H]1O[C@]([C@@H]([C@H]1C)Br)(/C(=C/C=C/C(=C\C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Discodermia calyx Ref.
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OrganismDiscodermia calyx
ReferenceMatsunaga,J.Org.Chem.,62,(1997),2640