(Q27125890)

Biochanin A 7-O-beta-D-glucoside 6''-O-malonate (English)

6 October 2016

chemical formula

C₂₅H₂₃O₁₃⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)[O-])O)O)O

1 reference

Biochanin A 7-O-beta-D-glucoside 6''-O-malonate (English)

6 October 2016

isomeric SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O

1 reference

Biochanin A 7-O-beta-D-glucoside 6''-O-malonate (English)

InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t17-,22-,23+,24-,25-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

Biochanin A 7-O-beta-D-glucoside 6''-O-malonate (English)

VRCBYTZZZFFKEN-RBZNUJCTSA-M

6 October 2016

InChIKey

2 references

Biochanin A 7-O-beta-D-glucoside 6''-O-malonate (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside (English)

6 October 2016

1 reference

Biochanin A 7-O-beta-D-glucoside 6''-O-malonate (English)

6 October 2016

ChEBI ID

58577

mapping relation type

1 reference