input word = C00049594

Metabolite InformationStructural formula
Name Scrophuloside A1
(-)-Scrophuloside A1
Formula C26H32O12
Mw 536.18937649
CAS RN 240819-14-1
C_ID C00049594 ,
InChIKey UYZNVVOAAXRBNY-ZEQMJMNFNA-N
InChICode InChI=1S/C26H32O12/c1-12-17(36-19(28)8-5-13-3-6-14(34-2)7-4-13)9-15-16(24(32)33)11-35-25(20(12)15)38-26-23(31)22(30)21(29)18(10-27)37-26/h3-8,11-12,15,17-18,20-23,25-27,29-31H,9-10H2,1-2H3,(H,32,33)/b8-5+/t12-,15-,17+,18-,20+,21-,22+,23-,25+,26+/m1/s1
SMILES COc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@H]2C)cc1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia nodosa L. Ref.
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