Structure Database (LMSD)

Common Name
Phlorizin
Systematic Name
4,2',4',6'-Tetrahydroxydihydroxychalcone 2'-glucoside
Synonyms
  • Phloretin 2'-glucoside
  • Phloridzin
LM ID
LMPK12120517
Formula
C21H24O10
Exact Mass
Calculate m/z
436.13695
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
IOUVKUPGCMBWBT-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)CCC2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

Wikipedia
Phlorizin
KEGG ID
C01604
CHEBI ID
8113
METABOLOMICS ID
FL1DAAGS0002
PubChem CID
6072
PDB ID
LN9
GuidePharm ID
4757

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 382.40
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.51
Molar Refractivity 107.98

Admin

Created at
-
Updated at
23rd Nov 2023