input word = C00031587

Metabolite InformationStructural formula
Name Ajugamarin C1
Formula C24H34O9
Mw 466.22028269
CAS RN 121449-64-7
C_ID C00031587 ,
InChIKey PADJBLVFSWIDDJ-JOFUPVDJNA-N
InChICode InChI=1S/C24H34O9/c1-13-7-19(33-15(3)26)24(12-31-14(2)25)21(17(27)5-6-23(24)11-32-23)22(13,4)9-18(28)16-8-20(29)30-10-16/h8,13,17-19,21,27-28H,5-7,9-12H2,1-4H3/t13-,17-,18+,19+,21-,22+,23+,24-/m1/s1
SMILES CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeAjuga taiwanensis Ref.
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