input word = C00055724

Metabolite InformationStructural formula
Name asprellol B
Formula C29H36O6
Mw 480.25118888
CAS RN 1567734-44-4
C_ID C00055724
InChIKey TVKPLQPCPKPRMS-DNXUOPEWSA-N
InChICode InChI=1S/C29H36O6/c1-13-7-8-28-10-9-27(6)26(5)12-16(30)18-15(3)19(32)17(31)11-25(18,4)22(26)20-23(34-20)29(27,35-24(28)33)21(28)14(13)2/h11,14,16,20-23,30-31H,1,7-10,12H2,2-6H3/t14-,16+,20-,21+,22+,23-,25-,26+,27-,28-,29+/m0/s1
SMILES C=C1CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3[C@H]1C)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)C=C(O)C(=O)C(C)=C2[C@H](O)C[C@]14C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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OrganismIlex asprella
ReferenceWen, Q. et al., Bioorg. Med. Chem. Lett., 27, (2017), 880-886.