input word = C00039991

Metabolite InformationStructural formula
Name Phlomisethanoside
(-)-Phlomisethanoside
Formula C27H34O14
Mw 582.1948558
CAS RN 233761-53-0
C_ID C00039991 ,
InChIKey JCVAJYVLSZBGRV-FWBGOEQJNA-N
InChICode InChI=1S/C27H34O14/c1-36-18-10-15(4-7-17(18)30)24(34)38-12-27(35)13-39-26(23(27)33)41-22-21(32)20(31)19(11-28)40-25(22)37-9-8-14-2-5-16(29)6-3-14/h2-7,10,19-23,25-26,28-33,35H,8-9,11-13H2,1H3/t19-,20-,21+,22-,23+,25-,26+,27-/m1/s1
SMILES COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](OCCc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataePhlomis grandiflora var. grandiflora Ref.
zoom in