input word = C00054809

Metabolite InformationStructural formula
Name Bellissaponin BS3
Formula C65H106O32
Mw 1398.66672129
CAS RN 112509-53-2
C_ID C00054809
InChIKey ZMXMZAWKRXPNCN-JEFCYXIQSA-N
InChICode InChI=1S/C65H106O32/c1-23-35(72)39(76)43(80)54(87-23)93-49-29(70)21-86-53(46(49)83)92-48-25(3)89-55(45(82)42(48)79)95-51-41(78)36(73)24(2)88-58(51)97-59(85)65-15-14-60(4,5)16-27(65)26-10-11-33-61(6)17-28(69)52(62(7,22-68)32(61)12-13-63(33,8)64(26,9)18-34(65)71)96-57-47(84)50(38(75)31(20-67)91-57)94-56-44(81)40(77)37(74)30(19-66)90-56/h10,23-25,27-58,66-84H,11-22H2,1-9H3/t23-,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-,53-,54-,55-,56-,57-,58-,61-,62-,63+,64+,65+/m0/s1
SMILES OC[C@@H](O[C@@H](O[C@H]1[C@@H](O)C[C@]2(C)[C@](CC=C3[C@@]4(C)C[C@@H](O)[C@]5(C(O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@H](O)[C@H]7O)=O)[C@@]3([H])CC(C)(C)CC5)([H])[C@@]4(C)CC[C@@]2([H])[C@@]1(CO)C)[C@@H]%10O)[C@@H](O)[C@@H]%10O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
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