Structure Database (LMSD)

Systematic Name
β-Hydroxy-2,3,4,5,2',4',5'-heptamethoxychalcone
Synonyms
LM ID
LMPK12120400
Formula
C22H26O9
Exact Mass
Calculate m/z
434.157685
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)
CHVACGOOXOYUAE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H26O9/c1-25-16-11-18(27-3)17(26-2)8-12(16)14(23)10-15(24)13-9-19(28-4)21(30-6)22(31-7)20(13)29-5/h8-9,11H,10H2,1-7H3
SMILES (Click to copy)
C1(OC)=C(OC)C=C(C(=O)CC(=O)C2C=C(OC)C(OC)=C(OC)C=2OC)C(OC)=C1

Other Databases

CHEBI ID
179355
METABOLOMICS ID
FL1CHYNS0006
PubChem CID
360323

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 400.63
Topological Polar Surface Area 98.75
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 3.20
Molar Refractivity 112.03

Admin

Created at
-
Updated at
-