Structure Database (LMSD)

Common Name
Fisetin 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111558
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
AYURXOXPTWHCEY-OWQBGRFZSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-14-16(26)17(27)19(29)21(32-14)31-12-4-1-8(5-11(12)24)20-18(28)15(25)10-3-2-9(23)6-13(10)30-20/h1-6,14,16-17,19,21-24,26-29H,7H2/t14-,16-,17+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL5F1CGS0002
PubChem CID
154496558

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.37
Molar Refractivity 110.47

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Created at
-
Updated at
22nd Dec 2021