Structure Database (LMSD)

Common Name
Broussochalcone B
Systematic Name
Synonyms
LM ID
LMPK12120045
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BLZGPHNVMRXDCB-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=CC(O)=C(C/C=C(\C)/C)C=1

Other Databases

CHEBI ID
187324
METABOLOMICS ID
FL1C1ANI0008
PubChem CID
6450879
Cayman ID
34673

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 319.44
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.21
Molar Refractivity 94.38

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Created at
-
Updated at
9th Jun 2022