Structure Database (LMSD)

Systematic Name
5,7-Dimethoxy-3',4'-methylenedioxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100050
Formula
C18H14O6
Exact Mass
Calculate m/z
326.07904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BYQLWMWVXPFENQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O6/c1-20-11-6-15(21-2)18-12(8-17(19)24-16(18)7-11)10-3-4-13-14(5-10)23-9-22-13/h3-8H,9H2,1-2H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(C3C=C4OCOC4=CC=3)=CC(=O)OC=2C=1

Other Databases

CHEBI ID
196324
METABOLOMICS ID
FLNADCNS0002
PubChem CID
14524613

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 269.44
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.11
Molar Refractivity 87.25

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Updated at
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