Structure Database (LMSD)

Common Name
Daidzin
Systematic Name
7-(β-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
  • Daidzein 7-O-glucoside
LM ID
LMPK12050013
Status
Active
Exact Mass
Calculate m/z
416.110735
Formula
C21H20O9
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
KYQZWONCHDNPDP-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC=C(C3=CC=C(O)C=C3)C(=O)C=2C=C1

References

Taxonomy Information

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

Other Databases

Wikipedia
Daidzin
KEGG ID
C10216
CHEBI ID
42202
METABOLOMICS ID
FLIA1AGS0001
PubChem CID
107971

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.96
Molar Refractivity 107.14

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Created at
-
Updated at
30th Apr 2021