Structure Database (LMSD)

Common Name
Glycycoumarin
Systematic Name
Synonyms
LM ID
LMPK12160018
Status
Active
Exact Mass
Calculate m/z
368.12599
Formula
C21H20O6
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
NZYSZZDSYIBYLC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C(C3C(O)=CC(O)=CC=3)=CC=2C(OC)=C1C/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0038225
CHEBI ID
69087
METABOLOMICS ID
FLIHALNI0002
PubChem CID
5317756

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 331.06
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.99
Molar Refractivity 102.71

Admin

Created at
-
Updated at
-