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 C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O)C)C)C)(C)C)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H](O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@H]([C@@H](O1)C)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeHelianthus annuus Ref.
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OrganismHelianthus annuus
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter53