Structure Database (LMSD)

Common Name
Isovitexin 2''-O-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110241
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)
ACRIYYKEWCXQOS-XLUFPDOKSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16-,19+,20-,22+,23-,24+,25-,26+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAACS0048
PubChem CID
101390322

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 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.32
Molar Refractivity 137.45

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Created at
-
Updated at
7th Oct 2021