Structure Database (LMSD)

Systematic Name
5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone
Synonyms
LM ID
LMPK12113020
Formula
C17H12O8
Exact Mass
Calculate m/z
344.05322
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)
BBZORTSKYSEICL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
SMILES (Click to copy)
C12OCOC1=C(O)C1C(=O)C(OC)=C(C3C=C(O)C(O)=CC=3)OC=1C=2

Other Databases

CHEBI ID
188082
METABOLOMICS ID
FL5FECNS0039
PubChem CID
44259872

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 269.72
Topological Polar Surface Area 122.73
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.21
Molar Refractivity 85.70

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Updated at
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