input word = C00064046

Metabolite InformationStructural formula
Name Dmetelin C
Formula C40H58O15
Mw 778.37757118
CAS RN 1802562-75-9
C_ID C00064046
InChIKey BPJUVUJVWZYBTE-GSQZTXNFSA-N
InChICode InChI=1S/C40H58O15/c1-17-12-25(18(2)21-8-9-22-29-23(10-11-39(21,22)3)40(4)19(13-24(29)42)6-5-7-28(40)43)53-36(50)20(17)15-51-37-35(49)33(47)31(45)27(55-37)16-52-38-34(48)32(46)30(44)26(14-41)54-38/h5,7,13,18,21-27,29-35,37-38,41-42,44-49H,6,8-12,14-16H2,1-4H3/t18-,21+,22-,23-,24+,25+,26+,27+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1
SMILES CC1=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)OC(C(C)C2CCC3C4C(O)C=C5CC=CC(=O)C5(C)C4CCC23C)C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeDatura metel Ref.
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