Structure Database (LMSD)

Common Name
Kaempferol 3-rhamnoside-7-xyloside
Systematic Name
Synonyms
LM ID
LMPK12111863
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
WIALSWOBTZTJMW-AJLBHKPASA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-12(38-25-21(34)18(31)14(29)8-36-25)7-15(16)39-23(24)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9-,14+,17-,18-,20+,21+,22+,25-,26-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0027
PubChem CID
44258933

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.66
Molar Refractivity 137.83

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Created at
-
Updated at
6th Jan 2022