Structure Database (LMSD)

Common Name
Kaempferol 3-xyloside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111860
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
KOMOQRWHIAXNMB-CUKYROESSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-7-15-18(32)20(34)22(36)26(40-15)38-11-5-12(29)16-14(6-11)39-23(9-1-3-10(28)4-2-9)24(19(16)33)41-25-21(35)17(31)13(30)8-37-25/h1-6,13,15,17-18,20-22,25-32,34-36H,7-8H2/t13-,15-,17+,18-,20+,21-,22-,25+,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0024
PubChem CID
101940052

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.91
Molar Refractivity 139.73

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Created at
-
Updated at
7th Jan 2022