Structure Database (LMSD)

Systematic Name
5-Hydroxy-7-methoxy-3',4'-methylenedioxyflavone
Synonyms
LM ID
LMPK12111046
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
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)
IOIKXLOQSXQCSI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-10-5-11(18)17-12(19)7-14(23-16(17)6-10)9-2-3-13-15(4-9)22-8-21-13/h2-7,18H,8H2,1H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC4OCOC=4C=3)OC=1C=C(OC)C=C2O

Other Databases

METABOLOMICS ID
FL3FCCNS0002
PubChem CID
14780156

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 252.14
Topological Polar Surface Area 82.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.80
Molar Refractivity 82.37

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Updated at
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