Structure Database (LMSD)

Systematic Name
3,4-Dihydroxychalcone 4-β-L-arabinopyranosyl-(1->4)-galactoside
Synonyms
LM ID
LMPK12120196
Status
Active
Exact Mass
Calculate m/z
534.17373
Formula
C26H30O12
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
JXPISHHFQKDJPD-ZJEJXGDJSA-N
InChi (Click to copy)
InChI=1S/C26H30O12/c27-11-19-24(38-25-22(33)20(31)17(30)12-35-25)21(32)23(34)26(37-19)36-18-9-7-13(10-16(18)29)6-8-15(28)14-4-2-1-3-5-14/h1-10,17,19-27,29-34H,11-12H2/b8-6+/t17-,19+,20-,21+,22+,23+,24-,25+,26+/m0/s1
SMILES (Click to copy)
C1C=CC(C(=O)/C=C/C2C=CC(O[C@@H]3O[C@H](CO)[C@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=C(O)C=2)=CC=1

References

Taxonomy Information

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

Other Databases

CHEBI ID
188067
METABOLOMICS ID
FL1C9CGS0001
PubChem CID
42607585

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 471.48
Topological Polar Surface Area 199.74
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.08
Molar Refractivity 134.52

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Updated at
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