Structure Database (LMSD)

Common Name
Calopogoniumisoflavone A
Systematic Name
Synonyms
LM ID
LMPK12050035
Formula
Exact Mass
Calculate m/z
334.12051
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QLPJSBWLIFSIMS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O4/c1-21(2)11-10-15-18(25-21)9-8-16-19(22)17(12-24-20(15)16)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=CC(OC)=CC=3)C(=O)C=1C=C2

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 301.12
Topological Polar Surface Area 50.74
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.84
Molar Refractivity 98.83

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Updated at
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