input word = C00039359

Metabolite InformationStructural formula
Name Helianthoside 2
Formula C64H104O30
Mw 1352.66124199
CAS RN 139077-64-8
C_ID C00039359 ,
InChIKey SNAUYRCWNWNXAE-CNCJHHHFNA-N
InChICode InChI=1S/C64H104O30/c1-24-36(70)40(74)44(78)53(85-24)92-50-47(81)56(88-31(21-66)49(50)91-52-43(77)37(71)28(67)22-83-52)89-35-13-14-61(7)32(60(35,5)6)12-15-62(8)33(61)11-10-26-27-18-59(3,4)16-17-64(27,34(69)19-63(26,62)9)58(82)94-57-51(38(72)29(68)23-84-57)93-54-46(80)42(76)48(25(2)86-54)90-55-45(79)41(75)39(73)30(20-65)87-55/h10,24-25,27-57,65-81H,11-23H2,1-9H3/t24-,25-,27-,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(C[C@H]2O)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)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)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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OrganismHelianthus annuus
ReferenceUkiya,J.Nat.Prod.,70,(2007),813