input word = C00003530

Metabolite InformationStructural formula
Name Helianthoside A
Formula C53H86O21
Mw 1058.56615981
CAS RN 139164-70-8
C_ID C00003530 ,
InChIKey GAMQIEGJRMEAEJ-MVIRISGYNA-N
InChICode InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,50-,51+,52+,53+/m0/s1
SMILES CC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(CO[C@@H]4OC[C@@H](O)[C@H](O)C4O)O[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)[C@H](O)C[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)C(O)[C@H]3O)OC(C)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeHelianthus annuus Ref.
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