input word = C00029808

Metabolite InformationStructural formula
Name Bellissaponin BS1
Bernardioside C4
Besysaponin C14
Formula C59H96O26
Mw 1220.61898324
CAS RN 121340-61-2
C_ID C00029808 ,
InChIKey GFGWLAXJMCZYEJ-KABFRFEPNA-N
InChICode InChI=1S/C59H96O26/c1-22-33(64)36(67)40(71)49(77-22)82-45-29(62)20-76-48(43(45)74)81-44-25(4)80-50(42(73)39(44)70)83-46-38(69)35(66)24(3)79-52(46)85-53(75)59-16-15-54(5,6)17-27(59)26-11-12-31-55(7)18-28(61)47(84-51-41(72)37(68)34(65)23(2)78-51)56(8,21-60)30(55)13-14-57(31,9)58(26,10)19-32(59)63/h11,22-25,27-52,60-74H,12-21H2,1-10H3/t22-,23-,24+,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-,55-,56-,57+,58+,59+/m0/s1
SMILES [C@H]1([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@@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[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)O)O)O)C)C)C)C)(CO)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeBellis perennis Ref.
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