Structure Database (LMSD)

Systematic Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12112724
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
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)
WRASMIGJWWJAAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-7-13(21)8(2)16-12(14(7)22)15(23)18(24-3)17(25-16)9-4-5-10(19)11(20)6-9/h4-6,19-22H,1-3H3
SMILES (Click to copy)
C12=C(O)C(C)=C(O)C(C)=C1OC(C1=CC=C(O)C(O)=C1)=C(OC)C2=O

Other Databases

METABOLOMICS ID
FL5FDCNM0003
PubChem CID
10783637

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.81
Molar Refractivity 90.71

Admin

Created at
-
Updated at
-