input word = C00057057

Metabolite InformationStructural formula
Name QS 21
Formula C92H148O46
Mw 1988.92417735
CAS RN 141256-04-4
C_ID C00057057
InChIKey DRHZYJAUECRAJM-DWSYSWFDSA-N
InChICode InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-62(110)58(106)49(30-94)128-80)23-40(97)26-55(103)131-69-39(6)125-82(73(65(69)113)136-79-64(112)60(108)68(38(5)124-79)132-78-67(115)70(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-63(111)59(107)57(105)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-61(109)56(104)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118)/t36-,37-,38-,39+,40-,41-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67+,68-,69-,70-,71-,72-,73+,74+,75-,77-,78-,79-,80+,81-,82-,83+,84-,87-,88-,89+,90+,91+,92+/m0/s1
SMILES O=C([C@]([C@@H](C[C@]12C)O)(CCC3(C)C)[C@](C3)([H])C1=CC[C@@]4([H])[C@]2(CC[C@]([C@@](C)5C=O)([H])[C@@]4(CC[C@@H]5O[C@H](O[C@@H]6C(O)=O)[C@@H]([C@H]([C@@H]6O)O[C@H](OC[C@H]7O)[C@@H]([C@H]7O)O)O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]([C@@H]8O)CO)C)C)O[C@H](O[C@@H]9C)[C@@H]([C@H]([C@H]9OC(C[C@@H](O)C[C@@H]([C@@H](C)CC)OC(C[C@@H](O)C[C@@H]([C@@H](C)CC)O[C@@H]([C@@H]([C@H]%10O)O)O[C@H]%10CO)=O)=O)O)O[C@H](O[C@H]%11C)[C@@H]([C@@H]([C@H]%11O[C@H](OC[C@H]%12O)[C@@H]([C@H]%12O[C@H](OC[C@@](O)%13CO)[C@@H]%13O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeQuillajaceaeQuillaja saponaria Ref.
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