Structure Database (LMSD)

Common Name
Liquiritigenin 7-apiofuranoside-4'-glucoside
Systematic Name
7,4'-Dihydroxyflavanone 7-apiofuranoside-4'-glucoside
Synonyms
LM ID
LMPK12140024
Formula
C26H30O13
Exact Mass
Calculate m/z
550.168645
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KEABDZDFSMGRQX-LYWYYRHBSA-N
InChi (Click to copy)
InChI=1S/C26H30O13/c27-9-19-20(30)21(31)22(32)24(39-19)36-13-3-1-12(2-4-13)17-8-16(29)15-6-5-14(7-18(15)38-17)37-25-23(33)26(34,10-28)11-35-25/h1-7,17,19-25,27-28,30-34H,8-11H2/t17?,19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@](CO)(O)CO2)C=CC2C(=O)CC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2F1AGS0004
PubChem CID
42607803

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 470.55
Topological Polar Surface Area 211.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 1.54
Molar Refractivity 133.57

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Created at
-
Updated at
25th Sep 2021