input word = C00051182

Metabolite InformationStructural formula
Name Labadoside
Formula C38H42O16
Mw 754.2472853
CAS RN 339165-12-7
C_ID C00051182
InChIKey IPWCRHGLKMYWOK-AZQOHTANNA-N
InChICode InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1
SMILES CC(=O)c1c(C)c(-c2c(C)c(C(C)=O)c(O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc23)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeRumex patientia Ref.
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