Structure Database (LMSD)

O OH O O
Common Name
Crassichalcone
Systematic Name
5''-Isopropenyl-4'',5''-dihydrofurano[2'',3'':4',3']-2'-hydroxy-6'-methoxychalcone
Synonyms
LM ID
LMPK12120210
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
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)
VQIKMMPLZDAZMZ-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-13(2)17-11-15-18(25-17)12-19(24-3)20(21(15)23)16(22)10-9-14-7-5-4-6-8-14/h4-10,12,17,23H,1,11H2,2-3H3/b10-9+
SMILES (Click to copy)
C12OC(C(=C)C)CC1=C(O)C(C(/C=C/C1C=CC=CC=1)=O)=C(OC)C=2

References

Taxonomy Information

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

Other Databases

CHEBI ID
180263
METABOLOMICS ID
FL1CA9NF0003
PubChem CID
15479308

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 324.38
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.46
Molar Refractivity 97.91

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Created at
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Updated at
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