input word = C00003482

Metabolite InformationStructural formula
Name Simplexin
Formula C30H44O8
Mw 532.30361838
CAS RN 1404-62-2
C_ID C00003482 ,
InChIKey JAQJQYMDHBSCKO-ROZFTIHPNA-N
InChICode InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29-,30+/m1/s1
SMILES [C@@H]12[C@]([C@@H]([C@@]3([C@H]([C@@H]4[C@@]51[C@@H](C[C@]1([C@@H]4O[C@@](O1)(O5)CCCCCCCCC)C(=C)C)C)O3)CO)O)(C(=O)C(=C2)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeThymelaeaceaePimelea simplex Ref.
PlantaeThymelaeaceaePimelea simplex. Ref.
PlantaeThymelaeaceaeStellera chamaejasme L. Ref.
PlantaeThymelaeaceaeWikstroemia monticola Ref.
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OrganismStellera chamaejasme L.
ReferenceJiang,Chem.Pharm.Bull.,50,(2002),137