input word = C00057148

Metabolite InformationStructural formula
Name QS 18
Formula C98H158O51
Mw 2150.97700078
CAS RN 836632-59-8
C_ID C00057148
InChIKey QSLOMCJHFMYZKQ-CZOVIALMSA-N
InChICode InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-65(118)61(114)51(31-101)137-84)23-41(104)26-57(110)141-72-39(5)134-88(78(68(72)121)147-87-71(124)76(145-85-66(119)62(115)59(112)49(29-99)138-85)73(40(6)133-87)142-83-70(123)74(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(148-86-67(120)63(116)60(113)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-64(117)58(111)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127)/t37-,38-,39+,40-,41-,42-,44-,45+,46+,47-,48-,49+,50+,51-,52+,53+,54+,55-,58-,59+,60-,61-,62-,63-,64+,65+,66+,67+,68-,69-,70+,71+,72-,73-,74-,75-,76-,77-,78+,79+,80-,82-,83-,84+,85-,86-,87-,88-,89+,90-,93-,94-,95+,96+,97+,98+/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[C@@H]([C@@H]([C@H]%14O)O)O[C@@H]([C@H]%14O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeQuillajaceaeQuillaja saponaria Ref.
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