Structure Database (LMSD)

O O OH O O
Systematic Name
4'-Hydroxy-5,7-dimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100047
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZCQHGWFKCJPSTB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-20-12-7-14(21-2)17-13(9-16(19)22-15(17)8-12)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(C3C=CC(O)=CC=3)=CC(=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
184222
METABOLOMICS ID
FLNADANS0001
PubChem CID
366371

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 255.71
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.08
Molar Refractivity 82.80

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Updated at
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