input word = C00006815

Metabolite InformationStructural formula
Name Cyanidin 3-(6''-malonylglucoside)-5-glucoside
Formula C30H33O19
Mw 697.16160388
CAS RN 104055-86-9
C_ID C00006815 ,
InChIKey XBASGINDWROQJV-WSJSNJACNA-O
InChICode InChI=1S/C30H32O19/c31-8-18-22(38)24(40)26(42)29(48-18)46-16-5-11(32)4-15-12(16)6-17(28(45-15)10-1-2-13(33)14(34)3-10)47-30-27(43)25(41)23(39)19(49-30)9-44-21(37)7-20(35)36/h1-6,18-19,22-27,29-31,38-43H,7-9H2,(H3-,32,33,34,35,36)/p+1/t18-,19+,22+,23+,24-,25+,26-,27+,29+,30+/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)CC(=O)O)O)O)O)c1ccc(c(c1)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
PlantaeAsteraceaeDahlia variabilis Ref.
PlantaeLabiataeGlechoma hederacea Ref.
PlantaeLabiataeThymus doerfleri Ref.
PlantaeLabiataeThymus pannonicus Ref.
PlantaeLabiataeThymus praecox Ref.
PlantaeLabiataeThymus serphyllum Ref.
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OrganismDahlia variabilis
ReferenceHarborne, The Handbook of Natural Flavonoids, 2, (1999), 1,Anthocyanins

Takeda,Phytochem.,25,(1986),1337

Saito,Phytochem.,31,(1992),3009