Structure Database (LMSD)

Systematic Name
5,7,4'-Trimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100048
Formula
C18H16O5
Exact Mass
Calculate m/z
312.099775
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)
LUAQJOITTQBGCV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-17(19)23-16-9-13(21-2)8-15(22-3)18(14)16/h4-10H,1-3H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(C3C=CC(OC)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNADBNS0001
PubChem CID
12004232

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 273.01
Topological Polar Surface Area 57.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.39
Molar Refractivity 87.68

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Updated at
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