Structure Database (LMSD)

Common Name
Bavachalcone
Systematic Name
Synonyms
LM ID
LMPK12120046
Formula
C21H22O4
Exact Mass
Calculate m/z
338.15181
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)
ZUGCRBMNFSAUOC-YRNVUSSQSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=CC(OC)=C(C/C=C(\C)/C)C=1

Other Databases

METABOLOMICS ID
FL1C1ANI0009
PubChem CID
5321765
PDB ID
BVL

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 336.74
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.51
Molar Refractivity 99.27

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Updated at
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