Structure Database (LMSD)

Common Name
Kuhlmannin
Systematic Name
6-Hydroxy-7,8-dimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100011
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
Status
Active
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)
ABUBCBFUQXIEAU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-20-16-13(18)8-12-11(10-6-4-3-5-7-10)9-14(19)22-15(12)17(16)21-2/h3-9,18H,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=CC2C(C3C=CC=CC=3)=CC(=O)OC=2C=1OC

Other Databases

CHEBI ID
108605
METABOLOMICS ID
FLNA49NS0001
PubChem CID
4412068

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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