input word = C00006788

Metabolite InformationStructural formula
Name Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside
Formula C48H57O28
Mw 1081.30363624
CAS RN
C_ID C00006788 ,
InChIKey HCSCLDNLPDSFBA-UHFFFAOYNA-O
InChICode InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54,55)/p+1/t27-,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41-,42+,44+,45+,46+,47-,48+/m0/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1cc(c(cc1)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)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
PlantaeConvolvulaceaeIpomoea nil Ref.
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