Structure Database (LMSD)

Common Name
5-Hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-methoxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Systematic Name
Synonyms
LM ID
LMPK12111410
Formula
C23H22O8
Exact Mass
Calculate m/z
426.13147
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)
QOXJILVSGINTCU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O8/c1-23(2)7-6-12-18(25)17-13(24)10-14(30-21(17)22(29-5)20(12)31-23)11-8-15(27-3)19(26)16(9-11)28-4/h6-10,25-26H,1-5H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(OC)C(O)=C(OC)C=3)OC=1C(OC)=C1OC(C)(C)C=CC1=C2O

Other Databases

METABOLOMICS ID
FL3FFGNP0002
PubChem CID
15486956

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 370.88
Topological Polar Surface Area 109.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 5.27
Molar Refractivity 115.27

Admin

Created at
-
Updated at
-