Structure Database (LMSD)

Systematic Name
3,4,2',4',6'-Pentahydroxychalcone 2'-glucoside
Synonyms
LM ID
LMPK12120266
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QELFZYXMLJAILU-DUXPYHPUSA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1-7,16,18-24,26-30H,8H2/b4-2+
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(OC2OC(CO)C(O)C(O)C2O)C=1

Other Databases

CHEBI ID
179864
METABOLOMICS ID
FL1CACGS0001
PubChem CID
42607611

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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Updated at
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