Structure Database (LMSD)

Systematic Name
5-Methoxy-2,2-dimethyl-8-phenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Synonyms
LM ID
LMPK12110182
Formula
C21H18O4
Exact Mass
Calculate m/z
334.12051
Status
Active
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)
QIWUOCVLZSWRLE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18-19(20(14)23-3)15(22)11-16(24-18)13-7-5-4-6-8-13/h4-12H,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C=C1OC(C)(C)C=CC1=C2OC

Other Databases

METABOLOMICS ID
FL3FA9NP0005
PubChem CID
44257643

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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