input word = C00006900

Metabolite InformationStructural formula
Name Petanin
Petunidin 3-O-[6-O-(4-O-(E)-p-coumaroyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside
Formula C43H49O23
Mw 933.26646288
CAS RN 69915-09-9
C_ID C00006900 ,
InChIKey BXEZTCOKOLHMKY-UHFFFAOYNA-O
InChICode InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27-,28+,31-,32-,33-,34+,35+,36+,37+,38-,39-,41+,42+,43+/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[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)C)OC(=O)/C=C/c1ccc(cc1)O)O)O)O)O)O)c1cc(c(c(c1)OC)O)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
PlantaeIridaceaeIris spp. Ref.
PlantaeSolanaceaePetunia x hybrida Ref.
PlantaeSolanaceaeSolanum lycopersicum Ref.
PlantaeSolanaceaeSolanum nigrum Ref.
PlantaeSolanaceaeSolanum spp. Ref.
PlantaeSolanaceaeSolanum tuberosum Ref.
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OrganismSolanum nigrum
ReferenceHarborne, The Handbook of Natural Flavonoids, 2, (1999), 1,Anthocyanins

Harborne,Phytochem.,3,(1964),151

Nerdal,Phytochem.Anal.,3,(1992),182