Structure Database (LMSD)

O HO OH HO HO O O OH OH
Common Name
Neoisoliquiritin
Systematic Name
Synonyms
LM ID
LMPK12120022
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XQWFHGOIUZFQPJ-XETXNTDKSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19-,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=CC(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1AGS0003
PubChem CID
22524410

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 370.97
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 1.89
Molar Refractivity 107.02

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Created at
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Updated at
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