Structure Database (LMSD)

Common Name
Neoliquiritin
Systematic Name
(S)-2,3-Dihydro-7-(β-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140022
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
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)
HJBUYKZTEBZNSH-ZRWXNEIDSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=2C=C1

Other Databases

CHEBI ID
191812
METABOLOMICS ID
FL2F1AGS0002
PubChem CID
51666248

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 361.25
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.99
Molar Refractivity 104.31

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Created at
-
Updated at
13th Apr 2022