Structure Database (LMSD)

Common Name
Isoliquiritigenin 4'-O-glucoside 4-O-apiofuranosyl-(1'''->2''')-glucoside
Systematic Name
4,2',4'-Trihydroxychalcone 4'-O-glucoside 4-O-apiofuranosyl-(1'''->2''')-glucoside
Synonyms
LM ID
LMPK12120027
Formula
C32H40O18
Exact Mass
Calculate m/z
712.22147
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FYJCXNYYSACEJK-MRYIOYKESA-N
InChi (Click to copy)
InChI=1S/C32H40O18/c33-10-20-22(38)24(40)26(42)29(48-20)47-16-6-7-17(19(37)9-16)18(36)8-3-14-1-4-15(5-2-14)46-30-27(25(41)23(39)21(11-34)49-30)50-31-28(43)32(44,12-35)13-45-31/h1-9,20-31,33-35,37-44H,10-13H2/b8-3+/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC(C(=O)/C=C/C2C=CC(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](CO)(O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1C1AGS0008
PubChem CID
102317735

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 2
Rotatable Bonds 12
Van der Waals Molecular Volume 615.66
Topological Polar Surface Area 301.19
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 0.97
Molar Refractivity 171.97

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Created at
-
Updated at
5th Oct 2021