Structure Database (LMSD)

O HO OH OH OH O HO HO OH OH HO O
Systematic Name
3,4,2',4',6',β-Hexahydroxychalcone 2'-glucoside
Synonyms
LM ID
LMPK12120370
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)
AXEJJDWPMKPXLE-PJLDDUQVSA-N
InChi (Click to copy)
InChI=1S/C21H22O12/c22-7-16-18(29)19(30)20(31)21(33-16)32-15-5-9(23)4-13(27)17(15)14(28)6-11(25)8-1-2-10(24)12(26)3-8/h1-6,16,18-27,29-31H,7H2/b11-6-/t16-,18-,19-,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)/C=C(\O)/C2C=CC(O)=C(O)C=2)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CHYGS0003
PubChem CID
42607639

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 1.19
Molar Refractivity 111.92

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Updated at
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