Structure Database (LMSD)

Common Name
Parkinsonin A
Systematic Name
8-D-Glucopyranosyl-7,3',4'-trihydroxy-5-methoxyflavone
Synonyms
LM ID
LMPK12110960
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CEZSSSKWSMJSKP-PGPONNFDSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-31-14-6-12(27)17(22-20(30)19(29)18(28)15(7-23)33-22)21-16(14)11(26)5-13(32-21)8-2-3-9(24)10(25)4-8/h2-6,15,18-20,22-25,27-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=CC(=O)C2C(OC)=CC(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FBCCS0001
PubChem CID
101289782

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.43
Molar Refractivity 114.83

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Created at
-
Updated at
28th Nov 2021