Structure Database (LMSD)

OH OH HO OH HO HO O OH OH O OH
Common Name
Aspalathin
Systematic Name
3-(3,4-Dihydroxyphenyl)-1-(3-β-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone
Synonyms
LM ID
LMPK12120529
Formula
C21H24O11
Exact Mass
Calculate m/z
452.131865
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VCPUQYKWJRESOC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2
SMILES (Click to copy)
C1(O)=CC(O)=C(C(=O)CCC2C=CC(O)=C(O)C=2)C(O)=C1C1OC(CO)C(O)C(O)C1O

References

Taxonomy Information

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

Other Databases

Wikipedia
Aspalathin
HMDB ID
HMDB0030851
METABOLOMICS ID
FL1DACCS0001
PubChem CID
16752601

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 391.19
Topological Polar Surface Area 210.44
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 11
logP 0.98
Molar Refractivity 109.12

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Created at
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Updated at
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