Structure Database (LMSD)

Common Name
Licorice glycoside E
Systematic Name
Synonyms
LM ID
LMPK12140032
Formula
C35H35NO14
Exact Mass
Calculate m/z
693.205759
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)
GNJDLKNJCWOSBO-KSIMLUOHSA-N
InChi (Click to copy)
InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28+,29-,30+,31-,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(C6C7C=CC=CC=7NC=6)=O)(CO5)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2F1AGSN001
PubChem CID
101938909

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 7
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 586.32
Topological Polar Surface Area 232.90
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 4.08
Molar Refractivity 174.90

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Created at
-
Updated at
26th Oct 2021