input word = C00031588

Metabolite InformationStructural formula
Name Ajugapantin A
Formula C28H38O11
Mw 550.24141206
CAS RN 121449-67-0
C_ID C00031588 ,
InChIKey KBIJVGBQDPMKKO-IOKPEOCZNA-N
InChICode InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3/t15-,21-,22+,23+,25-,26+,27+,28-/m1/s1
SMILES [C@H]1(C[C@@H]([C@@]2([C@@H]([C@]1(C[C@@H](C1=CC(=O)OC1)OC(=O)C)C)[C@@H](CC[C@]12OC1)OC(=O)C)COC(=O)C)OC(=O)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeAjuga taiwanensis Ref.
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OrganismAjuga taiwanensis
ReferenceChan,Chem.Pharm.Bull.,53,(2005),836