Structure Database (LMSD)

Common Name
Apigenin 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110349
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ICLVCWSZHUZEFT-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0041591
CHEBI ID
176093
METABOLOMICS ID
FL3FAAGS0014
PubChem CID
5491384

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 356.50
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.67
Molar Refractivity 108.80

Admin

Created at
-
Updated at
19th Oct 2021