biochanin A-7-O-glucoside-6''-malonate

Chemical Formula:

C₂₅H₂₃O₁₃

Molecular Weight:

531.449 Daltons

Monoisotopic Mass:

532.1216908577 Daltons

SMILES:

C(OC(=O)CC(=O)[O-])C4(OC(OC1(C=C(O)C2(C(=O)C(=COC(C=1)=2)C3(=CC=C(C=C3)OC))))C(O)C(O)C(O)4)

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

InChIKey:

VRCBYTZZZFFKEN-RBZNUJCTSA-M

Synonyms

Biochanin A 7-O-β-D-glucoside 6''-O-malonate
biochanin A 7-O-(6-O-malonyl-β-D-glucoside)

Databases

MetaCyc: CPD-4564

HMDB: HMDB30640

ChEBI: 58577

PubChem (CID): 25201045

KEGG: C12625

Seed: cpd09256

MetaNetX: MNXM3550

3DMET: B04660