input word = C00064446

Metabolite InformationStructural formula
Name Scropolioside D2
Formula C36H44O18
Mw 764.25276461
CAS RN 620609-56-5
C_ID C00064446
InChIKey HFCYLOMFVHFEMC-IGZIHFTCSA-N
InChICode InChI=1S/C36H44O18/c1-16-28(48-18(3)39)30(51-23(41)11-10-20-8-6-5-7-9-20)31(49-19(4)40)35(47-16)52-29-21-12-13-45-33(24(21)36(15-37)32(29)54-36)53-34-27(44)26(43)25(42)22(50-34)14-46-17(2)38/h5-13,16,21-22,24-35,37,42-44H,14-15H2,1-4H3/b11-10+/t16-,21+,22+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+/m0/s1
SMILES CC(=O)OCC1OC(OC2OC=CC3C(OC4OC(C)C(OC(C)=O)C(OC(=O)C=Cc5ccccc5)C4OC(C)=O)C4OC4(CO)C23)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia deserti Ref.
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