input word = C00050270

Metabolite InformationStructural formula
Name Asterlingulatoside C
(-)-Asterlingulatoside C
Formula C52H84O21
Mw 1044.55050975
CAS RN 191612-09-6
C_ID C00050270 ,
InChIKey CBKUPIHIUWBHCR-HHAZRNSJNA-N
InChICode InChI=1S/C52H84O21/c1-22-40(71-42-37(62)32(57)25(54)20-66-42)36(61)39(64)43(68-22)72-41-33(58)26(55)21-67-45(41)73-46(65)52-16-15-47(2,3)17-24(52)23-9-10-29-49(6)13-12-31(70-44-38(63)35(60)34(59)27(19-53)69-44)48(4,5)28(49)11-14-50(29,7)51(23,8)18-30(52)56/h9,22,24-45,53-64H,10-21H2,1-8H3/t22-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-,45+,49-,50+,51+,52+/m0/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]1C([C@H]2[C@](CC1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)C)C)C)(C)C)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeAster lingulatus Ref.
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