Structure Database (LMSD)

Common Name
Tricin 7-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110859
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
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)
MJMGQZTXKNKYCG-HSYYIUIDSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3/t13-,19+,21-,22+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAIGS0001
PubChem CID
154623667

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 170.35
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.04
Molar Refractivity 115.39

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Created at
-
Updated at
12th Apr 2022