input word = C00057550

Metabolite InformationStructural formula
Name Pitheduloside E
Formula C46H74O17
Mw 898.49260094
CAS RN 78285-88-8
C_ID C00057550
InChIKey WGFGSGMOAHUFDZ-ITSIXUSSSA-N
InChICode InChI=1S/C46H74O17/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)49)62-38-35(55)33(53)32(52)25(61-38)20-60-39-36(31(51)24(48)19-59-39)63-37-34(54)30(50)23(47)18-58-37/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)/t22-,23+,24-,25+,26-,27+,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46+/m0/s1
SMILES C[C@@]12C[C@@H](O)[C@@]3(C(O)=O)CCC(C)(C)C[C@@]3([H])C1=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)O6)C(C)(C)[C@@]([H])5CC[C@@]24C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaePithecellobium dulce Ref.
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