Structure Database (LMSD)

Systematic Name
3,5,4'-Trihydroxy-6'',6''-dimethylpyrano[2,3:7,6]flavone
Synonyms
LM ID
LMPK12111993
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
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)
XJQNLYIIAXPVHU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(2)8-7-12-13(26-20)9-14-15(16(12)22)17(23)18(24)19(25-14)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(O)=C(C3C=CC(O)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL5FAANP0001
PubChem CID
44259050

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 301.40
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 97.28

Admin

Created at
-
Updated at
-