Structure Database (LMSD)

O HO OH OH OH O HO HO OH OH OH O
Systematic Name
3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside
Synonyms
LM ID
LMPK12120279
Formula
C21H22O12
Exact Mass
Calculate m/z
466.11113
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)
IPOCUOWOUDPGQK-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C21H22O12/c22-7-15-18(29)19(30)20(31)21(33-15)32-14-6-9(23)5-11(25)16(14)10(24)2-1-8-3-12(26)17(28)13(27)4-8/h1-6,15,18-23,25-31H,7H2/b2-1+
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)/C=C/C2C=C(O)C(O)=C(O)C=2)=C(OC2OC(CO)C(O)C(O)C2O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CAGGS0001
PubChem CID
42607619

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 397.34
Topological Polar Surface Area 219.67
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 12
logP 1.01
Molar Refractivity 112.02

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Created at
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Updated at
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