Structure Database (LMSD)

Common Name
Glycycoumarin
Systematic Name
Synonyms
LM ID
LMPK12160018
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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

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Updated at
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