Structure Database (LMSD)

Common Name
Isodalbergin
Systematic Name
7-Hydroxy-6-methoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100007
Formula
C16H12O4
Exact Mass
Calculate m/z
268.07356
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)
JHRWCFFXJIFILI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O4/c1-19-15-7-12-11(10-5-3-2-4-6-10)8-16(18)20-14(12)9-13(15)17/h2-9,17H,1H3
SMILES (Click to copy)
OC1C(OC)=CC2C(C3C=CC=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNA29NS0003
PubChem CID
5318543

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 229.62
Topological Polar Surface Area 59.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.07
Molar Refractivity 76.24

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Updated at
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