Structure Database (LMSD)

O O O O O O O
Common Name
Derrusnin
Systematic Name
4,5,7-Trimethoxy-3-(3,4-methylenedioxyphenyl)coumarin
Synonyms
LM ID
LMPK12160032
Formula
C19H16O7
Exact Mass
Calculate m/z
356.089605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

String Representations

InChiKey (Click to copy)
PZYZNVLXKYMURF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O7/c1-21-11-7-14(22-2)17-15(8-11)26-19(20)16(18(17)23-3)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(OC)=C(C3=CC=C4OCOC4=C3)C(=O)OC=2C=1

References

Taxonomy Information

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

Other Databases

CHEBI ID
114201
METABOLOMICS ID
FLIHDCNS0001
PubChem CID
1715307

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 295.53
Topological Polar Surface Area 80.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.11
Molar Refractivity 93.81

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Updated at
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