input word = C00038381

Metabolite InformationStructural formula
Name Ageratoside A5
(-)-Ageratoside A5
Formula C54H84O25
Mw 1132.53016824
CAS RN 233761-47-2
C_ID C00038381 ,
InChIKey RGRSUZYFWOWEEE-HJKOOGRENA-N
InChICode InChI=1S/C54H84O25/c1-22-37(74-23(2)57)38(76-45-40(66)53(70,20-56)21-72-45)36(65)43(73-22)77-39-32(61)27(59)19-71-44(39)79-47(69)54-14-13-48(3,4)15-25(54)24-9-10-29-49(5)16-26(58)41(78-42-35(64)34(63)33(62)28(18-55)75-42)52(8,46(67)68)30(49)11-12-50(29,6)51(24,7)17-31(54)60/h9,22,25-45,55-56,58-66,70H,10-21H2,1-8H3,(H,67,68)/t22-,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-,53+,54+/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)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