Structure Database (LMSD)

Systematic Name
5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100045
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
DEVKCCHIUHLHCF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-9-5-13(19)16-10(7-15(20)22-14(16)6-9)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(OC)C=C(O)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

CHEBI ID
183610
METABOLOMICS ID
FLNACCNS0001
PubChem CID
9882773

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

Admin

Created at
-
Updated at
-