Structure Database (LMSD)

Systematic Name
2',4'-Dihydroxy-2,3',6'-trimethoxychalcone
Synonyms
LM ID
LMPK12120330
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
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)
CRKKMWPCJTZZRE-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+
SMILES (Click to copy)
C1(O)=C(OC)C(O)=C(C(=O)/C=C/C2C=CC=CC=2OC)C(OC)=C1

Other Databases

METABOLOMICS ID
FL1CE8NS0001
PubChem CID
21636239

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 305.06
Topological Polar Surface Area 85.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.02
Molar Refractivity 89.23

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Updated at
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