Structure Database (LMSD)

Common Name
Crotin (chalcone)
Systematic Name
3,4,2'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']dihydrochalcone
Synonyms
LM ID
LMPK12120457
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)
VPFUWHKTPYPNGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3
SMILES (Click to copy)
C1(O)C(O)=CC(CCC(C2C=CC3OC(C)(C)C=CC=3C=2O)=O)=CC=1

Other Databases

METABOLOMICS ID
FL1D1CNP0002
PubChem CID
11473265

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 318.51
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.09
Molar Refractivity 94.78

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Updated at
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