input word = C00057892

Metabolite InformationStructural formula
Name Solidagosaponin XIV
Formula C71H114O33
Mw 1494.72423617
CAS RN 142872-61-5
C_ID C00057892
InChIKey LCGRGKKBXCYLQN-JXYNZUEGSA-N
InChICode InChI=1S/C71H114O33/c1-28(74)19-42(78)93-29(2)20-43(79)94-30(3)21-44(80)99-56-33(6)97-64(58(53(56)89)102-62-52(88)49(85)55(32(5)96-62)100-60-54(90)57(37(76)26-92-60)101-61-50(86)47(83)45(81)31(4)95-61)104-65(91)71-18-17-66(7,8)22-35(71)34-13-14-40-67(9)23-36(75)59(103-63-51(87)48(84)46(82)38(25-72)98-63)68(10,27-73)39(67)15-16-69(40,11)70(34,12)24-41(71)77/h13,28-33,35-41,45-64,72-77,81-90H,14-27H2,1-12H3/t28?,29?,30?,31-,32-,33+,35-,36-,37+,38+,39+,40+,41?,45-,46+,47+,48-,49-,50+,51+,52+,53-,54+,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,67-,68-,69+,70+,71+/m0/s1
SMILES CC(O)CC(=O)OC(C)CC(=O)OC(C)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]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3O)O[C@@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
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OrganismSolidago virga-aurea
ReferenceKubota, T. et al., Chem. Comm., 1968, 1005-1006 (Polygalacic acid, struct)