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 C1=C([C@@H]2[C@@H]([C@@H](O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@H](C2)OC(=O)/C=C/c1ccc(cc1)OC)C)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia nodosa L. Ref.
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