Structure Database (LMSD)

Systematic Name
4,2'-Dihydroxy-6'-methoxy-3',4'-methylenedioxychalcone
Synonyms
LM ID
LMPK12120346
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Curated
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)
FDKKYJDJQQWMEA-QPJJXVBHSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-13-8-14-17(23-9-22-14)16(20)15(13)12(19)7-4-10-2-5-11(18)6-3-10/h2-8,18,20H,9H2,1H3/b7-4+
SMILES (Click to copy)
C12OCOC1=C(O)C(C(=O)/C=C/C1C=CC(O)=CC=1)=C(OC)C=2

Other Databases

METABOLOMICS ID
FL1CEANS0004
PubChem CID
42607630

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 275.40
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.73
Molar Refractivity 82.25

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Updated at
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