Structure Database (LMSD)

OH OH OH HO HO O OH OH OH O O
Systematic Name
3,4,2',4',6'-Pentahydroxychalcone 4'-glucoside
Synonyms
LM ID
LMPK12120267
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
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)
GZTXEEPKLNRIEL-DUXPYHPUSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/b4-2+
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=C(O)C(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

CHEBI ID
179865
METABOLOMICS ID
FL1CACGS0002
PubChem CID
42607612

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 388.55
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.30
Molar Refractivity 110.35

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Created at
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Updated at
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