input word = C00006783

Metabolite InformationStructural formula
Name Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-glucoside
Formula C53H57O26
Mw 1109.313807
CAS RN 175738-02-0
C_ID C00006783 ,
InChIKey OWGCIVGOYHGPEY-PJDSYNSINA-O
InChICode InChI=1S/C53H56O26/c1-68-33-14-23(4-11-29(33)57)5-12-39(59)71-22-38-44(64)46(66)50(79-52-49(41(61)30(58)21-72-52)78-40(60)13-6-24-15-34(69-2)42(62)35(16-24)70-3)53(77-38)75-36-19-28-31(73-48(36)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)45(65)43(63)37(20-54)76-51/h4-19,30,37-38,41,43-47,49-54,58,61,63-67H,20-22H2,1-3H3,(H3-,55,56,57,59,60,62)/p+1/t30-,37-,38-,41+,43+,44+,45-,46-,47+,49+,50+,51+,52+,53+/m0/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)COC(=O)/C=C/c1cc(c(cc1)O)OC)O)O)O[C@@H]1[C@@H]([C@@H]([C@H](CO1)O)O)OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeMatthiola incana Ref.
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