Structure Database (LMSD)

Common Name
Tricetin 3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110840
Formula
C20H18O11
Exact Mass
Calculate m/z
434.084915
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)
MOJNAYLABXOGSJ-ZTZKXTLQSA-N
InChi (Click to copy)
InChI=1S/C20H18O11/c21-8-3-9(22)16-10(23)5-13(30-14(16)4-8)7-1-11(24)17(26)15(2-7)31-20-19(28)18(27)12(25)6-29-20/h1-5,12,18-22,24-28H,6H2/t12-,18+,19-,20+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAGGS0002
PubChem CID
44258247

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.99
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.43
Molar Refractivity 105.61

Admin

Created at
-
Updated at
27th Sep 2021