Structure Database (LMSD)

Systematic Name
8,3',4'-Trihydroxy-5,7-dimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100054
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
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)
PAGBIWRSIJRQBS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-12-7-13(23-2)16(21)17-15(12)9(6-14(20)24-17)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1O

Other Databases

METABOLOMICS ID
FLNAFCNS0002
PubChem CID
14309739

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.29
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 86.13

Admin

Created at
-
Updated at
-