Structure Database (LMSD)

Systematic Name
3,5-Dimethoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Synonyms
LM ID
LMPK12111650
Formula
C22H20O5
Exact Mass
Calculate m/z
364.131075
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
IMHUWBJRQHCKTE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O5/c1-22(2)11-10-14-15(27-22)12-16(24-3)17-18(23)21(25-4)19(26-20(14)17)13-8-6-5-7-9-13/h5-12H,1-4H3
SMILES (Click to copy)
C12=C(OC)C=C3OC(C)(C)C=CC3=C1OC(C1C=CC=CC=1)=C(OC)C2=O

Other Databases

CHEBI ID
186241
METABOLOMICS ID
FL5FA9NP0002
PubChem CID
15546329

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 338.11
Topological Polar Surface Area 58.13
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.76
Molar Refractivity 102.58

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Updated at
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