monodemalonylsalvianin

Chemical Formula:

C₃₉H₃₇O₂₁

Molecular Weight:

841.709 Daltons

Monoisotopic Mass:

843.198383316 Daltons

SMILES:

C(OC(=O)C=CC1(=CC=C(O)C(O)=C1))C2(C(O)C(O)C(O)C(O2)OC4(=CC6(=C([O+]=C(C3(=CC=C(O)C=C3))4)C=C(C=C(OC5(C(C(C(C(O5)COC(=O)CC(=O)[O-])O)O)O))6)[O-])))

InChI:

1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1

InChIKey:

HWGACSBPJIKSNP-KMKFZPLVSA-M

Synonyms

4'''-demalonylsalvianin
pelargonidin 3-O-(6-caffeoyl-β-D-glucoside) 5-O-(6-O-malonyl-β-D-glucoside)

Databases

MetaCyc: CPD-7141

PubChem (CID): 45266706

ChEBI: 58638

KEGG: C12641

Seed: cpd09272

MetaNetX: MNXM3174