Structure Database (LMSD)

Common Name
Bavachinin
Systematic Name
Synonyms
LM ID
LMPK12140040
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]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VOCGSQHKPZSIKB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C=C1C/C=C(/C)\C

Other Databases

METABOLOMICS ID
FL2F1ANI0007
PubChem CID
122835

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 327.02
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.62
Molar Refractivity 96.55

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Updated at
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