Structure Database (LMSD)

Common Name
Luteolin 3'-xylosyl(1->2)glucoside
Systematic Name
Synonyms
LM ID
LMPK12110713
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
CGNJKBZZZGAXAX-VVLSUMKGSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-7-18-21(34)22(35)24(41-25-23(36)20(33)14(32)8-37-25)26(40-18)39-16-3-9(1-2-11(16)29)15-6-13(31)19-12(30)4-10(28)5-17(19)38-15/h1-6,14,18,20-30,32-36H,7-8H2/t14-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3C=CC(O)=C(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FACGS0079
PubChem CID
100956093

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 2.27
Molar Refractivity 139.63

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Created at
-
Updated at
3rd Oct 2021