Structure Database (LMSD)

Systematic Name
4,2'-Dihydroxy-3,4',6'-trimethoxychalcone 4-glucoside
Synonyms
LM ID
LMPK12120326
Formula
C24H28O11
Exact Mass
Calculate m/z
492.163165
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)
SKEDPSLKNJWMAC-GQCTYLIASA-N
InChi (Click to copy)
InChI=1S/C24H28O11/c1-31-13-9-15(27)20(18(10-13)33-3)14(26)6-4-12-5-7-16(17(8-12)32-2)34-24-23(30)22(29)21(28)19(11-25)35-24/h4-10,19,21-25,27-30H,11H2,1-3H3/b6-4+
SMILES (Click to copy)
C1(OC)C=C(OC)C(C(=O)/C=C/C2C=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=2)=C(O)C=1

Other Databases

CHEBI ID
186121
METABOLOMICS ID
FL1CDDGS0001
PubChem CID
13870532

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 440.45
Topological Polar Surface Area 166.44
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 2.21
Molar Refractivity 125.01

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Updated at
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