input word = C00006647

Metabolite InformationStructural formula
Name Rubrobrassicin
Pelargonidin-3-sophoroside-5-glucoside
Formula C33H41O20
Mw 757.21911875
CAS RN 75093-88-8
C_ID C00006647 ,
InChIKey XPMFXZDODDEKIK-XPIYMGPJNA-O
InChICode InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+,30-,31+,32-,33+/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)CO)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
PlantaeCruciferaeBrassica oleracea Ref.
PlantaeCruciferaeRaphanus sativus Ref.
PlantaeIridaceaeGladiolus gandavensis Ref.
PlantaeOrchidaceaeBroughtonia sp. Ref.
PlantaePapaveraceaePapaver spp. Ref.
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OrganismRaphanus sativus
ReferenceKarrer,P.et al.,Helv.Chim.Acta,10,(1927),67