Structure Database (LMSD)

Common Name
8-C-beta-D-Glucopyranosylkaempferol
Systematic Name
8-β-D-Glucopyranosyl-3,5,7,4'-tetrahydroxyflavone
Synonyms
LM ID
LMPK12111661
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
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)
IBDHZQYGNNIQTP-VSUBPPGOSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-6-11-14(26)16(28)18(30)21(31-11)13-10(25)5-9(24)12-15(27)17(29)19(32-20(12)13)7-1-3-8(23)4-2-7/h1-5,11,14,16,18,21-26,28-30H,6H2/t11-,14-,16+,18-,21+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O)C(=O)C2C(O)=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
FL5FAACS0002
PubChem CID
44258735

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
23rd Dec 2021