Structure Database (LMSD)

Systematic Name
2',4'-Dihydroxy-4,6'-dimethoxychalcone
Synonyms
LM ID
LMPK12120301
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
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)
YROJPKUFDFWHAO-VMPITWQZSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-21-13-6-3-11(4-7-13)5-8-14(19)17-15(20)9-12(18)10-16(17)22-2/h3-10,18,20H,1-2H3/b8-5+
SMILES (Click to copy)
C1(O)C=C(O)C(C(/C=C/C2C=CC(OC)=CC=2)=O)=C(OC)C=1

Other Databases

METABOLOMICS ID
FL1CBANS0002
PubChem CID
11449431

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 278.97
Topological Polar Surface Area 75.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.01
Molar Refractivity 82.68

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Updated at
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