Structure Database (LMSD)

Common Name
8-C-Glucosyl-5-deoxykaempferol
Systematic Name
Synonyms
LM ID
LMPK12111547
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
Status
Active
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)
CCABFKLRHZCTBS-GOXGMXGVSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-7-12-15(26)16(27)18(29)21(30-12)13-11(24)6-5-10-14(25)17(28)19(31-20(10)13)8-1-3-9(23)4-2-8/h1-6,12,15-16,18,21-24,26-29H,7H2/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)=CC=3)=C(O)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL5F1ACS0001
PubChem CID
69823439

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 356.50
Topological Polar Surface Area 183.12
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 2.42
Molar Refractivity 108.28

Admin

Created at
-
Updated at
9th Jan 2022