Structure Database (LMSD)

Common Name
2-[3,5-Dimethoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-5,6,7-trimethoxy-4H-1-benzopyran-4-one
Systematic Name
Synonyms
LM ID
LMPK12111266
Formula
C25H28O8
Exact Mass
Calculate m/z
456.17842
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)
FCJULDZGZAWBOI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O8/c1-14(2)8-9-32-23-19(27-3)10-15(11-20(23)28-4)17-12-16(26)22-18(33-17)13-21(29-5)24(30-6)25(22)31-7/h8,10-13H,9H2,1-7H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(OC)C(OC/C=C(\C)/C)=C(OC)C=3)OC=1C=C(OC)C(OC)=C2OC

Other Databases

CHEBI ID
186383
METABOLOMICS ID
FL3FEGNI0001
PubChem CID
44258533

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 417.84
Topological Polar Surface Area 85.59
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 6.03
Molar Refractivity 126.20

Admin

Created at
-
Updated at
-