input word = C00006799

Metabolite InformationStructural formula
Name Cyanidin 3-(3'',6''-dimalonylglucoside)
Formula C27H25O17
Mw 621.10917438
CAS RN 180129-50-4
C_ID C00006799 ,
InChIKey CXGHPQSURHQOBH-XQIZHIIKNA-O
InChICode InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/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)CC(=O)O)O)OC(=O)CC(=O)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium sativum Ref.
PlantaeAlliaceaeAllium schoenoprasum Ref.
PlantaeAlliaceaeAllium victorialis Ref.
PlantaeAsteraceaeDendranthema grandiflorum Ref.
PlantaePoaceaeAlopecurus spp. Ref.
PlantaePoaceaeAnthoxanthum spp. Ref.
PlantaePoaceaeAvenula spp. Ref.
PlantaePoaceaeBothriochloa spp. Ref.
PlantaePoaceaeDactylis spp. Ref.
PlantaePoaceaeDeschampsia spp. Ref.
PlantaePoaceaeElymus spp. Ref.
PlantaePoaceaeFestuca spp. Ref.
PlantaePoaceaeHordeum spp. Ref.
PlantaePoaceaeMiscanthus spp. Ref.
PlantaePoaceaeMolinia spp. Ref.
PlantaePoaceaeOryza spp. Ref.
PlantaePoaceaePhalaris arundinacea Ref.
PlantaePoaceaePhalaris spp. Ref.
PlantaePoaceaePhleum spp. Ref.
PlantaePoaceaePoa spp. Ref.
PlantaePoaceaeSinarundinaria spp. Ref.
PlantaePoaceaeZea mays Ref.
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