Structure Database (LMSD)

Systematic Name
2',4',6',β-Tetrahydroxychalcone 4'-glucoside
Synonyms
LM ID
LMPK12120369
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
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)
HAVNCBAQNUDYRJ-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-11-6-13(24)17(14(25)7-11)15(26)8-12(23)10-4-2-1-3-5-10/h1-7,16,18-22,24-25,27-29H,8-9H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C(C(=O)CC(=O)C2C=CC=CC=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1CHYGS0002
PubChem CID
42607638

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 379.76
Topological Polar Surface Area 176.05
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.45
Molar Refractivity 106.94

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Created at
-
Updated at
12th Apr 2022