input word = C00038377

Metabolite InformationStructural formula
Name Ageratoside A1
Formula C59H92O29
Mw 1264.57242698
CAS RN 233761-42-7
C_ID C00038377 ,
InChIKey GWTPUBSURQRZBM-KAXSOIRGNA-N
InChICode InChI=1S/C59H92O29/c1-23-40(82-24(2)62)42(85-50-44(73)58(77,21-61)22-80-50)39(72)48(81-23)86-43-35(68)29(65)20-79-49(43)88-52(76)59-14-13-53(3,4)15-26(59)25-9-10-31-54(5)16-27(63)45(57(8,51(74)75)32(54)11-12-55(31,6)56(25,7)17-33(59)66)87-47-38(71)36(69)41(30(18-60)83-47)84-46-37(70)34(67)28(64)19-78-46/h9,23,26-50,60-61,63-73,77H,10-22H2,1-8H3,(H,74,75)/t23-,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-,58+,59+/m0/s1
SMILES [C@H]1([C@@H]([C@@]([C@H]2[C@](C1)([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)OC(=O)C)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)O)C)C)C)(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeAster ageratoides Turez var. ovatus Nakai Ref.
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OrganismAster ageratoides Turez var. ovatus Nakai
ReferenceSakai,Phytochem.,51,(1999),309