input word = C00051093

Metabolite InformationStructural formula
Name Justicioside A
Formula C42H70O14
Mw 798.47655695
CAS RN 799267-08-6
C_ID C00051093
InChIKey XICRXNKRQJQDSB-FFYUTOHRNA-N
InChICode InChI=1S/C42H70O14/c1-37(2)10-12-42(19-53-36-33(31(51)29(49)24(18-44)55-36)56-35-32(52)30(50)28(48)23(17-43)54-35)13-11-39(5)20(21(42)16-37)14-22(45)34-40(39,6)9-8-25-38(3,4)26(46)15-27(47)41(25,34)7/h14,21-36,43-52H,8-13,15-19H2,1-7H3/t21-,22+,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1
SMILES CC1(C)CC[C@]2(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)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAcanthaceaeJusticia betonica Ref.
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