input word = C00047570

Metabolite InformationStructural formula
Name Simplexin C
(+)-Simplexin C
Formula C32H52O11
Mw 612.3509625
CAS RN 1154411-18-3
C_ID C00047570 ,
InChIKey HCQIFRTWVUQXOW-SBIGGVPLNA-N
InChICode InChI=1S/C32H52O11/c1-10-12-22(35)42-27-24(17(3)4)25-26(32(9,38)29(27)40-19(6)34)20-16-30(7,37)21(39-18(5)33)14-15-31(8,28(25)41-20)43-23(36)13-11-2/h17,20-21,24-29,37-38H,10-16H2,1-9H3/t20-,21+,24-,25-,26-,27+,28-,29-,30+,31+,32+/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)C)(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Klyxum simplex Ref.
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