input word = C00051196

Metabolite InformationStructural formula
Name Lamiophlomioside A
Formula C36H48O19
Mw 784.27897935
CAS RN 165406-97-3
C_ID C00051196
InChIKey UMADJYFWGWTKSA-DZVGNZJBNA-N
InChICode InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-21(39)23(13-19)48-3)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)22(12-18)47-2/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1
SMILES COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(OC)c3)O[C@@H]2CO[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeLamiophlomis rotata Ref.
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