Structure Database (LMSD)

Common Name
Hyperin
Systematic Name
Synonyms
LM ID
LMPK12112041
Status
Active
Exact Mass
Calculate m/z
464.09548
Formula
C21H20O12
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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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]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
OVSQVDMCBVZWGM-DTGCRPNFSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

Wikipedia
Hyperin
KEGG ID
C10073
CHEBI ID
67486
METABOLOMICS ID
FL5FACGA0001
PubChem CID
5281643

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.08
Molar Refractivity 112.13

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Created at
-
Updated at
12th Nov 2021