Structure Database (LMSD)

OH O HO HO HO O O O HO O O O HO O
Common Name
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]
Systematic Name
7,4'-Dihydroxyflavanone 4'-[3-acetylapiosy-l(1->2)-glucoside]
Synonyms
LM ID
LMPK12140026
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
DFVHSVJRAHZUGZ-VOYNSOGNSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3/t19?,21-,22-,23+,24-,25+,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1(O)C=CC2C(=O)CC(C3C=CC(O[C@H]4[C@H](O[C@H]5[C@@H]([C@@](CO)(CO5)OC(C)=O)O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2F1AGS0006
PubChem CID
101428214

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 511.30
Topological Polar Surface Area 217.11
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 2.46
Molar Refractivity 143.02

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Created at
-
Updated at
26th Oct 2021