input word = C00056839

Metabolite InformationStructural formula
Name QS 3
Formula C104H168O55
Mw 2297.03490959
CAS RN 107504-42-7
C_ID C00056839
InChIKey QFXSNWZUQWDOLI-DUIZDIOQSA-N
InChICode InChI=1S/C104H168O55/c1-14-38(3)49(144-58(115)26-44(111)25-50(39(4)15-2)145-93-82(65(122)53(32-107)148-93)156-89-70(127)66(123)60(117)40(5)141-89)24-43(110)27-59(116)150-78-61(118)41(6)142-94(83(78)158-92-75(132)80(154-90-71(128)67(124)63(120)51(30-105)146-90)76(42(7)143-92)151-88-74(131)77(48(113)34-139-88)152-96-85(133)103(137,36-109)37-140-96)159-97(136)104-23-22-98(8,9)28-46(104)45-16-17-55-99(10)20-19-57(100(11,35-108)54(99)18-21-101(55,12)102(45,13)29-56(104)114)149-95-84(157-91-72(129)68(125)64(121)52(31-106)147-91)79(73(130)81(155-95)86(134)135)153-87-69(126)62(119)47(112)33-138-87/h16,35,38-44,46-57,60-85,87-96,105-107,109-114,117-133,137H,14-15,17-34,36-37H2,1-13H3,(H,134,135)/t38?,39?,40-,41+,42-,43?,44?,46-,47+,48+,49?,50?,51+,52+,53-,54+,55+,56+,57-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74+,75+,76-,77-,78-,79-,80-,81-,82+,83+,84+,85-,87-,88-,89-,90-,91-,92-,93+,94-,95+,96-,99-,100-,101+,102+,103+,104+/m0/s1
SMILES CC1(C)CC[C@]2(C(O[C@@H]3O[C@H](C)[C@H](O)[C@H](OC(CC(O)CC(C(C)CC)OC(CC(O)CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](CO)O4)C(C)CC)=O)=O)[C@H]3O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8OC[C@@](CO)(O)[C@H]8O)[C@H]7O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)[C@H]6O)=O)[C@H](O)C[C@@]%10(C)[C@]%11(C)CC[C@@]%12([H])[C@](C)(C=O)[C@@H](O[C@H]%13[C@H](O[C@H]%14[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O%14)[C@@H](O[C@@H]%15OC[C@@H](O)[C@H](O)[C@H]%15O)[C@H](O)[C@@H](C(O)=O)O%13)CC[C@]%12(C)[C@@]%11([H])CC=C%10[C@]2([H])C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeQuillajaceaeQuillaja saponaria Ref.
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