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 CC[C@H](C)[C@H](C[C@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]1C)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeQuillajaceaeQuillaja saponaria Ref.
zoom in