Structure Database (LMSD)

Common Name
Artonin U
Systematic Name
Synonyms
LM ID
LMPK12111015
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BSZYNZDGUZYMDL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10-11,22,24H,9H2,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=CC=3)OC=1C(C/C=C(\C)/C)=C(OC)C=C2O

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0041113
CHEBI ID
175517
METABOLOMICS ID
FL3FCANI0001
PubChem CID
44258358

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 322.27
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.29
Molar Refractivity 101.04

Admin

Created at
-
Updated at
-