Structure Database (LMSD)

Common Name
Licorice glycoside C2
Systematic Name
(2S)-7,4'-Dihydroxyflavanone 4'-[4-feruloylapiosyl-(1->2)-glucoside]
Synonyms
LM ID
LMPK12140031
Formula
C36H38O16
Exact Mass
Calculate m/z
726.21599
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)
GSIREHLZHMQJNR-GUEBRSMLSA-N
InChi (Click to copy)
InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28+,30+,31-,32+,33-,34+,35-,36+/m0/s1
SMILES (Click to copy)
C1(O)C=CC2C(=O)C[C@@H](C3C=CC(O[C@H]4[C@H](O[C@H]5[C@@H]([C@@](COC(/C=C/C6C=C(OC)C(O)=CC=6)=O)(CO5)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2F1AGS0011
PubChem CID
101938907

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 633.46
Topological Polar Surface Area 246.57
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 3.87
Molar Refractivity 181.04

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Created at
-
Updated at
26th Oct 2021