Structure Database (LMSD)

Common Name
Aequinetin
Systematic Name
Synonyms
LM ID
LMPK12110147
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
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)
PIJHQWMTZXDYER-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-11-6-12(23)17-13(24)8-14(29-15(17)7-11)10-4-2-1-3-5-10/h1-8,16,18-23,25-27H,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)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FA9GS0002
PubChem CID
5490092

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.96
Molar Refractivity 107.14

Admin

Created at
-
Updated at
5th Nov 2021