Structure Database (LMSD)

Common Name
Kaempferide 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112032
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)
MQVRGDZCYDEQML-LFXZADKFSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-11-4-2-9(3-5-11)20-21(17(27)15-12(25)6-10(24)7-13(15)31-20)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(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGL0001
PubChem CID
90659152

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
27th Oct 2021