input word = C00033566

Metabolite InformationStructural formula
Name 3-O-alpha-L-arabinopyranosylserjanic acid 28-O-beta-D-glucopyranosyl ester
Formula C42H66O14
Mw 794.44525682
CAS RN 1036373-74-6
C_ID C00033566 ,
InChIKey YWERWLJYKHGXRU-SKWJLZNWNA-N
InChICode InChI=1S/C42H66O14/c1-37(2)25-10-13-41(6)26(39(25,4)12-11-27(37)55-33-31(48)28(45)23(44)20-53-33)9-8-21-22-18-38(3,35(50)52-7)14-16-42(22,17-15-40(21,41)5)36(51)56-34-32(49)30(47)29(46)24(19-43)54-34/h8,22-34,43-49H,9-20H2,1-7H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,38-,39-,40+,41+,42-/m0/s1
SMILES C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@@](C1)(C(=O)OC)C)C(=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)C)C)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeChenopodiaceaeChenopodium quinoa Wild. Ref.
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