Structure Database (LMSD)

Systematic Name
2',4',4-Trihydroxy-3',3-dimethoxychalcone 4'-O-glucoside
Synonyms
LM ID
LMPK12120180
Formula
C23H26O11
Exact Mass
Calculate m/z
478.147515
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)
LIYUMMBCLLSJKG-DDLYGBJKSA-N
InChi (Click to copy)
InChI=1S/C23H26O11/c1-31-16-9-11(4-7-14(16)26)3-6-13(25)12-5-8-15(22(32-2)18(12)27)33-23-21(30)20(29)19(28)17(10-24)34-23/h3-9,17,19-21,23-24,26-30H,10H2,1-2H3/b6-3+/t17-,19-,20+,21-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC(C(=O)/C=C/C2C=C(OC)C(O)=CC=2)=C(O)C=1OC

Other Databases

METABOLOMICS ID
FL1C3CGS0026
PubChem CID
102121821

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 423.15
Topological Polar Surface Area 177.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 1.91
Molar Refractivity 120.13

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Created at
-
Updated at
14th Oct 2021