input word = C00064052

Metabolite InformationStructural formula
Name Scrodentoside A
Formula C36H46O19
Mw 782.26332929
CAS RN 1807807-50-6
C_ID C00064052
InChIKey AFDOKDZHZDKRRR-NLZMVPAISA-N
InChICode InChI=1S/C36H46O19/c1-15-28(52-23(41)9-7-18-6-8-20(45-4)21(12-18)46-5)30(49-16(2)39)31(50-17(3)40)35(48-15)53-29-19-10-11-47-33(24(19)36(14-38)32(29)55-36)54-34-27(44)26(43)25(42)22(13-37)51-34/h6-12,15,19,22,24-35,37-38,42-44H,13-14H2,1-5H3/b9-7+/t15-,19+,22+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+/m0/s1
SMILES COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2OC(C)=O)cc1OC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia dentata Ref.
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