Structure Database (LMSD)

Systematic Name
3'-(2-Hydroxy-3-methylbut-3-enyl)-4,2',4'-trihydroxychalcone
Synonyms
LM ID
LMPK12120062
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
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)
INVPDHNCDPICSJ-WEVVVXLNSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-12(2)19(24)11-16-18(23)10-8-15(20(16)25)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,21,23-25H,1,11H2,2H3/b9-5+
SMILES (Click to copy)
C1(O)C(CC(O)C(C)=C)=C(O)C(C(/C=C/C2C=CC(O)=CC=2)=O)=CC=1

Other Databases

METABOLOMICS ID
FL1C1ANI0025
PubChem CID
6476085

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 328.23
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.47
Molar Refractivity 96.28

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Updated at
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