Structure Database (LMSD)

Systematic Name
4,2',5'-Trihydroxychalcone
Synonyms
LM ID
LMPK12120195
Status
Active
Exact Mass
Calculate m/z
256.07356
Formula
C15H12O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
NMANELLSWUVZNL-XVNBXDOJSA-N
InChi (Click to copy)
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+
SMILES (Click to copy)
C1C=C(O)C(C(/C=C/C2C=CC(O)=CC=2)=O)=CC=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C9ANS0003
PubChem CID
5980988

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 235.58
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.70
Molar Refractivity 71.24

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Updated at
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