Structure Database (LMSD)

Common Name
5-Hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Systematic Name
Synonyms
LM ID
LMPK12110872
Formula
C22H20O7
Exact Mass
Calculate m/z
396.120905
Status
Curated
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)
LJNMTAALHAPGLP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O7/c1-22(2)6-5-12-15(29-22)10-16-19(20(12)24)13(23)9-14(28-16)11-7-17(26-3)21(25)18(8-11)27-4/h5-10,24-25H,1-4H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(OC)C(O)=C(OC)C=3)OC=1C=C1OC(C)(C)C=CC1=C2O

Other Databases

METABOLOMICS ID
FL3FAINP0001
PubChem CID
15486955

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 344.79
Topological Polar Surface Area 100.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.26
Molar Refractivity 108.71

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Updated at
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