input word = C00011076

Metabolite InformationStructural formula
Name Pelargonidin 3-[2''-(2'''-trans-caffeoyl-beta-D-glucopyranosyl)-beta-D-galactopyranoside]
Formula C36H37O18
Mw 757.19798938
CAS RN 202338-37-2
C_ID C00011076 ,
InChIKey GYZHQYZFUONYNA-HOMIBYPLNA-O
InChICode InChI=1S/C36H36O18/c37-13-25-29(46)31(48)34(35(51-25)50-24-12-19-21(42)10-18(40)11-23(19)49-32(24)16-3-5-17(39)6-4-16)54-36-33(30(47)28(45)26(14-38)52-36)53-27(44)8-2-15-1-7-20(41)22(43)9-15/h1-12,25-26,28-31,33-38,45-48H,13-14H2,(H4-,39,40,41,42,43,44)/p+1/t25-,26+,28+,29-,30-,31-,33+,34+,35+,36-/m0/s1
SMILES c1(c2c(cc(c1)O)[o+]c(c(c2)O[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O[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)O)CO)c1ccc(cc1)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaePulsatilla cernua Ref.
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