input word = C00058423

Metabolite InformationStructural formula
Name Clemastanoside D
Formula C52H84O21
Mw 1044.55050975
CAS RN 172671-38-4
C_ID C00058423
InChIKey YDXWQWMRQORSTI-WKTUCKCCSA-N
InChICode InChI=1S/C52H84O21/c1-23-32(57)40(71-42-37(62)33(58)26(55)20-66-42)39(64)44(68-23)72-41-34(59)27(56)21-67-45(41)70-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,17-15-50(24,51)6)46(65)73-43-38(63)36(61)35(60)28(19-53)69-43/h8,23,25-45,53-64H,9-22H2,1-7H3/t23-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeClematis stans Ref.
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