Structure Database (LMSD)

Systematic Name
7,2'-Dihydroxy-4',5'-methylenedioxy-3-phenylcoumarin
Synonyms
LM ID
LMPK12160015
Formula
C16H10O6
Exact Mass
Calculate m/z
298.04774
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XAIBLYCUSHEJPN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O6/c17-9-2-1-8-3-11(16(19)22-13(8)4-9)10-5-14-15(6-12(10)18)21-7-20-14/h1-6,17-18H,7H2
SMILES (Click to copy)
C1(O)C=CC2C=C(C3=CC4OCOC=4C=C3O)C(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLIH1LNS0002
PubChem CID
44260103

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 234.84
Topological Polar Surface Area 93.27
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.50
Molar Refractivity 77.48

Admin

Created at
-
Updated at
-