Structure Database (LMSD)

Systematic Name
5-Hydroxy-7,2',4'-trimethoxy-3',6'-diketoflavone
Synonyms
LM ID
LMPK12111513
Formula
C18H14O8
Exact Mass
Calculate m/z
358.06887
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)
QAIQCPTUJVELPX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O8/c1-23-8-4-9(19)15-10(20)6-13(26-12(15)5-8)16-11(21)7-14(24-2)17(22)18(16)25-3/h4-7,19H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(=O)C=C(OC)C(=O)C=3OC)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
185046
METABOLOMICS ID
FL3FQUNS0001
PubChem CID
44258660

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 307.64
Topological Polar Surface Area 112.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 2.45
Molar Refractivity 89.84

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Updated at
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