input word = C00051096

Metabolite InformationStructural formula
Name Justicioside D
Formula C49H82O19
Mw 974.54503044
CAS RN 799267-11-1
C_ID C00051096
InChIKey PCILUPHMAXJENU-RJSLPJMWNA-N
InChICode InChI=1S/C49H82O19/c1-44(2)11-13-49(14-12-46(5)22(23(49)17-44)15-24(62-8)40-47(46,6)10-9-28-45(3,4)29(53)16-30(54)48(28,40)7)21-63-42-38(35(59)32(56)26(19-51)65-42)68-43-39(36(60)33(57)27(20-52)66-43)67-41-37(61)34(58)31(55)25(18-50)64-41/h15,23-43,50-61H,9-14,16-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,46+,47+,48+,49+/m0/s1
SMILES CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]3(C)[C@@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAcanthaceaeJusticia betonica Ref.
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