Structure Database (LMSD)

Common Name
Melisimplin
Systematic Name
5-Hydroxy-3,6,7-trimethoxy-3',4'-(methylenedioxy)flavone
Synonyms
LM ID
LMPK12113023
Formula
C19H16O8
Exact Mass
Calculate m/z
372.08452
Status
Active
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)
QRTSJZTUEHLBPF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O8/c1-22-13-7-12-14(15(20)18(13)23-2)16(21)19(24-3)17(27-12)9-4-5-10-11(6-9)26-8-25-10/h4-7,20H,8H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC4OCOC=4C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECNS0042
PubChem CID
5466136

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 304.32
Topological Polar Surface Area 100.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 3.82
Molar Refractivity 95.47

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Updated at
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