Structure Database (LMSD)

Systematic Name
2'-Hydroxy-3',4',6'-trimethoxychalcone
Synonyms
LM ID
LMPK12120340
Formula
C18H18O5
Exact Mass
Calculate m/z
314.115425
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)
OCGIXADHTXAPKN-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C18H18O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+
SMILES (Click to copy)
C1(OC)=C(OC)C(O)=C(C(=O)/C=C/C2C=CC=CC=2)C(OC)=C1

Other Databases

METABOLOMICS ID
FL1CE9NS0005
PubChem CID
5354780

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 296.27
Topological Polar Surface Area 64.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.31
Molar Refractivity 87.57

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Updated at
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