Structure Database (LMSD)

OH OH O HO HO O OH OH O O O O OH HO O
Common Name
Isoliquiritigenin 4-O-(5'''-O-p-coumaroyl)-apiofuranosyl-(1'''->2''')-glucoside
Systematic Name
4,2',4'-Trihydroxychalcone 4-O-(5'''-O-p-coumaroyl)-apiofuranosyl-(1'''->2''')-glucoside
Synonyms
LM ID
LMPK12120028
Formula
C35H36O15
Exact Mass
Calculate m/z
696.205425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
DBMYJNREMDOYPY-XMCJHVAISA-N
InChi (Click to copy)
InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32+,33-,34+,35-/m1/s1
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](COC(/C=C/C5C=CC(O)=CC=5)=O)(O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1AGS0009
PubChem CID
101938904

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 617.09
Topological Polar Surface Area 246.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 3.75
Molar Refractivity 177.20

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Created at
-
Updated at
14th Oct 2021