Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-malonylgalactoside)
Systematic Name
Synonyms
LM ID
LMPK12111689
Formula
C24H22O14
Exact Mass
Calculate m/z
534.10096
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)
XEXCLTHHXIWUHO-YYYZAYPPSA-N
InChi (Click to copy)
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18+,20+,21-,24+/m1/s1
SMILES (Click to copy)
C1(O)=CC(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](COC(CC(=O)O)=O)O3)C(=O)C1=2

Other Databases

METABOLOMICS ID
FL5FAAGA0028
PubChem CID
101262902

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 438.28
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.40
Molar Refractivity 126.59

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Created at
-
Updated at
5th Jan 2022