input word = C00055163

Metabolite InformationStructural formula
Name Agamenoside A
Formula C56H92O28
Mw 1212.57751236
CAS RN 475572-31-7
C_ID C00055163
InChIKey BYBHDVRWAIHRJO-CBOQUOLLSA-N
InChICode InChI=1S/C56H92O28/c1-19-10-33(62)56(74-17-19)20(2)34-29(84-56)13-25-23-12-27(60)26-11-22(6-8-54(26,4)24(23)7-9-55(25,34)5)76-51-43(71)40(68)45(32(16-59)79-51)80-53-48(47(38(66)31(15-58)78-53)82-49-41(69)36(64)28(61)18-73-49)83-52-44(72)46(37(65)30(14-57)77-52)81-50-42(70)39(67)35(63)21(3)75-50/h19-53,57-72H,6-18H2,1-5H3/t19-,20+,21+,22+,23-,24+,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+,51-,52+,53+,54-,55+,56+/m1/s1
SMILES O[C@H]([C@@H](O)[C@H](O)CO1)[C@]1([H])O[C@@H]([C@H](O)[C@@H](CO)O2)[C@@H](O[C@@]3([H])[C@H](O)[C@@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](O)[C@@H](CO)O3)[C@]2([H])O[C@H]([C@H](O)[C@H]5O)[C@@H](CO)O[C@@]5([H])O[C@H]6CC[C@]7(C)[C@@]8([H])CC[C@]9(C)[C@]%10([H])[C@](O[C@@]%11(OC[C@H](C)C[C@@H]%11O)[C@H]%10C)([H])C[C@@]9([H])[C@]8([H])C[C@H](O)[C@@]7([H])C6
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAgavaceaeAgave americana Ref.
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