Structure Database (LMSD)

Common Name
Apigenin 7-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110341
Formula
C20H18O9
Exact Mass
Calculate m/z
402.095085
Status
Curated
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)
ASMYXLDPYBVDFS-YGBSJELFSA-N
InChi (Click to copy)
InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)15-7-13(23)17-12(22)5-11(6-16(17)29-15)28-20-19(26)18(25)14(24)8-27-20/h1-7,14,18-22,24-26H,8H2/t14-,18+,19-,20+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0006
PubChem CID
44257797

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 330.41
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.02
Molar Refractivity 102.28

Admin

Created at
-
Updated at
12th Apr 2022