Structure Database (LMSD)

Common Name
Isovitexin
Systematic Name
6-β-D-Glucopyranosyl-4',5,7-trihydroxyflavone
Synonyms
  • Homovitexin
  • Saponaretin
LM ID
LMPK12110338
Status
Active
Exact Mass
Calculate m/z
432.10565
Formula
C21H20O10
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
MYXNWGACZJSMBT-VJXVFPJBSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

Wikipedia
Isovitexin
KEGG ID
C01714
CHEBI ID
18330
METABOLOMICS ID
FL3FAAGS0003
PubChem CID
162350

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 356.50
Topological Polar Surface Area 183.12
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 2.42
Molar Refractivity 108.28

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Created at
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Updated at
7th Jun 2021