Structure Database (LMSD)

Systematic Name
3',4'-Methylenedioxy-2,4,6,β-tetramethoxychalcone
Synonyms
LM ID
LMPK12120404
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
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)
ITIDHIOFTQUBBQ-GRSHGNNSSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-22-13-8-17(23-2)20(18(9-13)24-3)19(25-4)10-14(21)12-5-6-15-16(7-12)27-11-26-15/h5-10H,11H2,1-4H3/b19-10-
SMILES (Click to copy)
C12OCOC1=CC(C(/C=C(\OC)/C1C(OC)=CC(OC)=CC=1OC)=O)=CC=2

Other Databases

METABOLOMICS ID
FL1CHYNS0010
PubChem CID
42607654

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 336.09
Topological Polar Surface Area 76.59
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 3.31
Molar Refractivity 97.98

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Updated at
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