Structure Database (LMSD)

Common Name
Methyldalbergin
Systematic Name
6,7-Dimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100006
Formula
C17H14O4
Exact Mass
Calculate m/z
282.08921
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)
BUZZVHCRHOIKOC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3
SMILES (Click to copy)
C1(OC)C(OC)=CC2C(C3C=CC=CC=3)=CC(=O)OC=2C=1

Other Databases

CHEBI ID
193257
METABOLOMICS ID
FLNA29NS0002
PubChem CID
1235191

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 246.92
Topological Polar Surface Area 48.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 4.38
Molar Refractivity 81.13

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Updated at
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