Structure Database (LMSD)

Common Name
Licochalcone A
Systematic Name
Synonyms
LM ID
LMPK12120424
Formula
C21H22O4
Exact Mass
Calculate m/z
338.15181
Status
Curated
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)
KAZSKMJFUPEHHW-DHZHZOJOSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
SMILES (Click to copy)
C1(OC)=CC(O)=C(C(C)(C)C=C)C=C1/C=C/C(=O)C1C=CC(O)=CC=1

Other Databases

CHEBI ID
174541
METABOLOMICS ID
FL1CRTNI0002
PubChem CID
5318998
Cayman ID
11853

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 336.74
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.47
Molar Refractivity 99.35

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Updated at
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