input word = C00049421

Metabolite InformationStructural formula
Name Ajugin B
(+)-Ajugin B
Formula C28H40O6
Mw 472.28248901
CAS RN 245352-31-2
C_ID C00049421 ,
InChIKey QKPKTUVZMMGWLF-VEZSUABGNA-N
InChICode InChI=1S/C28H40O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h8,19-21,23,29,32-33H,5-7,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1
SMILES C1[C@H]2[C@H]([C@]3([C@](C1)([C@H](CC3)[C@@]([C@H]1CC(=C(C(=O)O1)CO)C)(C)O)C)O)CC=C1[C@@]2(C(=O)CCC1)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeAjuga parviflora Ref.
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OrganismAjuga parviflora
ReferenceKhan,J.Nat.Prod.,62,(1999),1290