Structure Database (LMSD)

Common Name
Daidzein 6''-O-acetate
Systematic Name
Synonyms
  • 6''-O-Acetyldaidzin
LM ID
LMPK12050015
Status
Active
Exact Mass
Calculate m/z
458.1213
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ZMOZJTDOTOZVRT-ZLXZQHNHSA-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]1OC(COC(C)=O)[C@@H](O)[C@H](O)C1O)C1C=CC2C(=O)C(C3C=CC(O)=CC=3)=COC=2C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

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
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Updated at
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