Structure Database (LMSD)

Common Name
Fisetin 8-C-glucoside
Systematic Name
Synonyms
  • 8-C-Glucosylfisetin
LM ID
LMPK12111554
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)
GVDZEEZFEKPWPL-GOXGMXGVSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-6-12-15(27)16(28)18(30)21(31-12)13-10(24)4-2-8-14(26)17(29)19(32-20(8)13)7-1-3-9(23)11(25)5-7/h1-5,12,15-16,18,21-25,27-30H,6H2/t12-,15-,16+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=C(O)C=3)=C(O)C(=O)C=2C=C1

Other Databases

KEGG ID
C10042
CHEBI ID
5065
METABOLOMICS ID
FL5F1CCS0001
PubChem CID
5281615

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 203.35
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.13
Molar Refractivity 109.95

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Created at
-
Updated at
22nd Dec 2021