Structure Database (LMSD)

Common Name
Brickellin
Systematic Name
Synonyms
LM ID
LMPK12113062
Formula
C20H20O9
Exact Mass
Calculate m/z
404.110735
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)
USWPTYUGAMOLAB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O9/c1-24-11-6-9(10(21)7-12(11)25-2)18-20(28-5)17(23)15-13(29-18)8-14(26-3)19(27-4)16(15)22/h6-8,21-22H,1-5H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O)=CC(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

Wikipedia
Brickellin
METABOLOMICS ID
FL5FELNS0015
PubChem CID
13871363

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 342.77
Topological Polar Surface Area 116.82
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 3.81
Molar Refractivity 104.12

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Updated at
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