Structure Database (LMSD)

O O O O O
Systematic Name
3,4-Methylenedioxy-2',4'-dimethoxychalcone
Synonyms
LM ID
LMPK12120117
Formula
C18H16O5
Exact Mass
Calculate m/z
312.099775
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)
XMQLRMQKCIIQEY-XVNBXDOJSA-N
InChi (Click to copy)
InChI=1S/C18H16O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h3-10H,11H2,1-2H3/b7-3+
SMILES (Click to copy)
C1(OC)C=CC(C(/C=C/C2C=C3OCOC3=CC=2)=O)=C(OC)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1CNS0007
PubChem CID
5319619

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 283.91
Topological Polar Surface Area 58.13
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.33
Molar Refractivity 85.48

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Updated at
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