Structure Database (LMSD)

O O OH OH OH O
Systematic Name
4,2',6'-Trihydroxy-3,4'-dimethoxychalcone
Synonyms
LM ID
LMPK12120313
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
IBIYLFIHGWIFSB-GQCTYLIASA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-22-11-8-14(20)17(15(21)9-11)13(19)6-4-10-3-5-12(18)16(7-10)23-2/h3-9,18,20-21H,1-2H3/b6-4+
SMILES (Click to copy)
C1(OC)=CC(O)=C(C(=O)/C=C/C2C=CC(O)=C(OC)C=2)C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL1CCDNS0001
PubChem CID
42607626

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 287.76
Topological Polar Surface Area 96.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.72
Molar Refractivity 84.35

Admin

Created at
-
Updated at
-