Structure Database (LMSD)

O HO OH HO O OH OH O O HO O O HO O O
Common Name
Licorice glycoside D2
Systematic Name
(2S)-7,4'-Dihydroxyflavanone 4'-[4-p-coumaroylapiosyl-(1->2)-glucoside]
Synonyms
LM ID
LMPK12140029
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]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
KDXWZGOCBQGWEB-WWTIIGJJSA-N
InChi (Click to copy)
InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27+,29+,30-,31+,32-,33+,34-,35+/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=CC(O)=CC=6)=O)(CO5)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
FL2F1AGS0009
PubChem CID
101938908

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 607.37
Topological Polar Surface Area 237.34
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.86
Molar Refractivity 174.49

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Created at
-
Updated at
26th Oct 2021