input word = C00057238

Metabolite InformationStructural formula
Name Quinquenoside II
Formula C62H104O24
Mw 1232.69175425
CAS RN 208764-52-7
C_ID C00057238
InChIKey KRCPFRPUBYFDPP-OKBYIFLJSA-N
InChICode InChI=1S/C62H104O24/c1-10-11-12-13-14-17-40(66)78-28-35-44(69)47(72)51(76)55(82-35)85-53-49(74)43(68)34(27-64)81-57(53)84-39-20-22-59(6)37(58(39,4)5)19-24-60(7)38(59)25-32(65)41-31(18-23-61(41,60)8)62(9,21-15-16-30(2)3)86-56-52(77)48(73)45(70)36(83-56)29-79-54-50(75)46(71)42(67)33(26-63)80-54/h14,16-17,31-39,41-57,63-65,67-77H,10-13,15,18-29H2,1-9H3/b17-14+/t31-,32+,33+,34+,35+,36+,37-,38+,39-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54+,55-,56-,57-,59-,60+,61+,62-/m0/s1
SMILES CCCCC/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaePanax notoginseng Ref.
PlantaeAraliaceaePanax quinquefolium Ref.
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