Structure Database (LMSD)

Systematic Name
(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone
Synonyms
LM ID
LMPK12140597
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
MBVOWARNXXLUSL-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1
SMILES (Click to copy)
C1(OC)C=C2O[C@H](C3C=CC4OCOC=4C=3)CC(=O)C2=C(OC)C=1

Other Databases

METABOLOMICS ID
FL2FDCNS0001
PubChem CID
10336604

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 282.98
Topological Polar Surface Area 69.43
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.14
Molar Refractivity 84.43

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Updated at
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