input word = C00047571

Metabolite InformationStructural formula
Name Simplexin D
(+)-Simplexin D
Formula C34H56O11
Mw 640.38226263
CAS RN 1154411-20-7
C_ID C00047571 ,
InChIKey VHXIMQMYFMEVSV-MJYIMFRHNA-N
InChICode InChI=1S/C34H56O11/c1-10-13-23(36)43-22-16-17-33(8,45-25(38)15-12-3)30-27-26(19(4)5)29(44-24(37)14-11-2)31(41-20(6)35)34(9,40)28(27)21(42-30)18-32(22,7)39/h19,21-22,26-31,39-40H,10-18H2,1-9H3/t21-,22+,26-,27-,28-,29+,30-,31-,32+,33+,34+/m1/s1
SMILES [C@H]12[C@H]([C@@]([C@@H]([C@H]([C@@H]1C(C)C)OC(=O)CCC)OC(=O)C)(O)C)[C@H]1C[C@]([C@H](CC[C@]([C@@H]2O1)(C)OC(=O)CCC)OC(=O)CCC)(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Klyxum simplex Ref.
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