Structure Database (LMSD)

Common Name
Isoliquiritigenin 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside
Systematic Name
4,2',4'-Trihydroxychalcone 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside
Synonyms
LM ID
LMPK12120029
Status
Active
Exact Mass
Calculate m/z
726.21599
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BYQKEKUAWGGZTQ-PZCQLURBSA-N
InChi (Click to copy)
InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+/t28?,30-,31+,32?,33-,34-,35+,36?/m1/s1
SMILES (Click to copy)

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 5
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 643.18
Topological Polar Surface Area 255.50
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 3.76
Molar Refractivity 183.75

Admin

Created at
-
Updated at
-