Structure Database (LMSD)

Common Name
Isoliquiritigenin 4,4'-dimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12120100
Formula
C17H16O4
Exact Mass
Calculate m/z
284.10486
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)
OAAPAFSEMHJNTF-BJMVGYQFSA-N
InChi (Click to copy)
InChI=1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+
SMILES (Click to copy)
C1(OC)=CC=C(C(=O)/C=C/C2C=CC(OC)=CC=2)C(O)=C1

Other Databases

CHEBI ID
184704
METABOLOMICS ID
FL1C1ANS0005
PubChem CID
5357488

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 270.18
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.31
Molar Refractivity 81.02

Admin

Created at
-
Updated at
-