Structure Database (LMSD)

Common Name
Kaempferol 5-methyl ether 3-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112536
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)
FEYFZJPYLLBCMG-UVHBULKNSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-12-6-11(25)7-13-15(12)17(27)21(20(31-13)9-2-4-10(24)5-3-9)33-22-19(29)18(28)16(26)14(8-23)32-22/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16+,18+,19-,22+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL5FBAGA0001
PubChem CID
44259525

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.68
Molar Refractivity 115.35

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Created at
-
Updated at
26th Oct 2021