input word = C00050271

Metabolite InformationStructural formula
Name Asterlingulatoside D
(-)-Asterlingulatoside D
Formula C57H92O25
Mw 1176.59276849
CAS RN 168324-02-5
C_ID C00050271 ,
InChIKey ZXFNMDBLCLWZIE-JQHPJVAHNA-N
InChICode InChI=1S/C57H92O25/c1-23-43(79-47-42(71)44(28(61)22-74-47)80-46-39(68)34(63)26(59)20-73-46)38(67)41(70)48(76-23)81-45-35(64)27(60)21-75-50(45)82-51(72)57-16-15-52(2,3)17-25(57)24-9-10-31-54(6)13-12-33(78-49-40(69)37(66)36(65)29(19-58)77-49)53(4,5)30(54)11-14-55(31,7)56(24,8)18-32(57)62/h9,23,25-50,58-71H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50+,54-,55+,56+,57+/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[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)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.
PlantaeCampanulaceae/LobeliaceaeCodonopsis lanceolata Ref.
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