Structure Database (LMSD)

Systematic Name
3,8-dimethoxy-5,7-dihydroxy-3',4'-methylenedioxyflavone
Synonyms
LM ID
LMPK12113266
Formula
C18H14O8
Exact Mass
Calculate m/z
358.06887
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)
WGJDKSZLQCVWMG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O8/c1-22-16-10(20)6-9(19)13-14(21)18(23-2)15(26-17(13)16)8-3-4-11-12(5-8)25-7-24-11/h3-6,19-20H,7H2,1-2H3
SMILES (Click to copy)
C12=C(O)C=C(O)C(OC)=C1OC(C1=CC=C3OCOC3=C1)=C(OC)C2=O

Other Databases

METABOLOMICS ID
FL5FFCNS0036
PubChem CID
5316853

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 287.02
Topological Polar Surface Area 111.73
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.52
Molar Refractivity 90.58

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Updated at
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