Structure Database (LMSD)

Systematic Name
4,2',3'-Trihydroxychalcone 4-O-glucoside
Synonyms
LM ID
LMPK12120191
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
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)
FCARTXFTNXJKAO-HPDMVBMPSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-7-4-11(5-8-12)6-9-14(23)13-2-1-3-15(24)17(13)25/h1-9,16,18-22,24-28H,10H2/b9-6+/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1C=CC(C(=O)/C=C/C2C=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2)=C(O)C=1O

Other Databases

METABOLOMICS ID
FL1C9AGS0002
PubChem CID
42607584

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 370.97
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 1.89
Molar Refractivity 107.02

Admin

Created at
-
Updated at
14th Oct 2021