Structure Database (LMSD)

O O O OH HO O O
Systematic Name
7,3'-Dihydroxy-5,4'-dimethoxy-6-formyl-4-phenylcoumarin
Synonyms
LM ID
LMPK12100037
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
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)
FCLXJEVYUOSEMG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-23-14-4-3-9(5-13(14)21)10-6-16(22)25-15-7-12(20)11(8-19)18(24-2)17(10)15/h3-8,20-21H,1-2H3
SMILES (Click to copy)
C1(O)C(C=O)=C(OC)C2C(C3C=C(O)C(OC)=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

METABOLOMICS ID
FLNABENM0001
PubChem CID
14283883

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 287.95
Topological Polar Surface Area 106.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.60
Molar Refractivity 89.85

Admin

Created at
-
Updated at
-