Structure Database (LMSD)

Common Name
Daidzein 6''-O-acetate
Systematic Name
7-(6-O-Acetyl-β-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
  • 6''-O-Acetyldaidzin
LM ID
LMPK12050015
Formula
Exact Mass
Calculate m/z
458.1213
Status
Active


Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycine max (#3847)
Magnoliopsida (#3398)
Isoflavonoid constituents of soybeans and isolations of a new acetyl daidzein,
Agric Biol Chem, 1979

String Representations

InChiKey (Click to copy)
ZMOZJTDOTOZVRT-DODNOZFWSA-N
InChi (Click to copy)
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O1)C1C=CC2C(=O)C(C3C=CC(O)=CC=3)=COC=2C=1

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 388.46
Topological Polar Surface Area 157.96
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.53
Molar Refractivity 116.69

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Created at
-
Updated at
2nd Dec 2024