Structure Database (LMSD)

Common Name
Isoglycycoumarin
Systematic Name
Synonyms
LM ID
LMPK12160020
Status
Active
Exact Mass
Calculate m/z
368.12599
Formula
C21H20O6
Show lipids differing only in stereochemistry/bond geometry
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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)
PHHAXWBLJNBVNS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)CCC1=C(OC)C1C=C(C3C(O)=CC(O)=CC=3)C(=O)OC=1C=2

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0038873
CHEBI ID
175735
METABOLOMICS ID
FLIHALNP0001
PubChem CID
14187587

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 321.34
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.17
Molar Refractivity 101.45

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Updated at
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