input word = C00006330

Metabolite InformationStructural formula
Name Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate
Formula C36H36O19
Mw 772.18507897
CAS RN 64763-01-5
C_ID C00006330 ,
InChIKey QWGBDMJTBSBVRW-FWJXBALZNA-N
InChICode InChI=1S/C36H36O19/c37-11-23-29(46)32(49)35(55-25(44)6-2-13-1-4-15(39)16(40)7-13)34(52-23)27-19(43)10-22-26(30(27)47)18(42)9-21(51-22)14-3-5-20(17(41)8-14)53-36-33(50)31(48)28(45)24(12-38)54-36/h1-10,23-24,28-29,31-41,43,45-50H,11-12H2/b6-2+/t23-,24+,28+,29+,31-,32-,33-,34-,35-,36+/m0/s1
SMILES c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(cc1)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeGentiana punctata Ref.
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