input word = C00051254

Metabolite InformationStructural formula
Name Liangshanin B
Formula C22H28O5
Mw 372.193674
CAS RN 122717-55-9
C_ID C00051254
InChIKey MERLAELWWMCDGS-NNVDBKNPNA-N
InChICode InChI=1S/C22H28O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h8-9,13-15,17,19,25H,1,6-7,10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1
SMILES C=C1C(=O)[C@]23C(OC(C)=O)[C@H]1CC[C@H]2[C@]1(C)C=CC(=O)C(C)(C)[C@H]1C[C@H]3O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeIsodon liangshanica Ref.
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