input word = C00039358

Metabolite InformationStructural formula
Name Helianthoside 1
Formula C64H104O29
Mw 1336.66632736
CAS RN 139051-63-1
C_ID C00039358 ,
InChIKey HRLBXTNYZCUPNV-UHFFFAOYNA-N
InChICode InChI=1S/C64H104O29/c1-25-36(69)40(73)44(77)53(84-25)92-51-47(80)49(90-52-43(76)37(70)29(67)23-82-52)32(22-66)87-57(51)88-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,19-17-62(27,63)8)58(81)93-56-50(38(71)30(68)24-83-56)91-54-46(79)42(75)48(26(2)85-54)89-55-45(78)41(74)39(72)31(21-65)86-55/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26+,28+,29+,30+,31-,32-,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44+,45+,46+,47-,48+,49-,50+,51-,52+,53-,54-,55-,56-,57+,61-,62-,63+,64+/m0/s1
SMILES C1(CC[C@@]2([C@H](C1)C1=CC[C@@H]3[C@]([C@]1(CC2)C)(CC[C@H]1[C@@]3(CC[C@H](C1(C)C)O[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H](CO1)O)O)O)CO)C)C)C(=O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeHelianthus annuus Ref.
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