Structure Database (LMSD)

Systematic Name
4,2'-Dihydroxychalcone 4-glucoside
Synonyms
LM ID
LMPK12120190
Formula
C21H22O8
Exact Mass
Calculate m/z
402.13147
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HKSOEGFPZGFKTM-WXHGGZEVSA-N
InChi (Click to copy)
InChI=1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-8-5-12(6-9-13)7-10-16(24)14-3-1-2-4-15(14)23/h1-10,17-23,25-27H,11H2/b10-7+/t17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1C=CC(C(=O)/C=C/C2C=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1C9AGS0001
PubChem CID
42607583

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 362.18
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.18
Molar Refractivity 105.36

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Updated at
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