Structure Database (LMSD)

Systematic Name
2',4',6'-Trihydroxydihydrochalcone
Synonyms
  • 3-Phenyl-1-(2,4,6-trihydroxyphenyl)-1-propanone
LM ID
LMPK12120510
Formula
C15H14O4
Exact Mass
Calculate m/z
258.08921
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)
QWQGMMRHTWIOGH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H14O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-5,8-9,16,18-19H,6-7H2
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1

Other Databases

HMDB ID
HMDB0128079
CHEBI ID
181117
METABOLOMICS ID
FL1DA9NS0001
PubChem CID
1226045

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 238.22
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.62
Molar Refractivity 70.53

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Updated at
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