Structure Database (LMSD)

Common Name
Tricin 4'-apioside
Systematic Name
Synonyms
LM ID
LMPK12110869
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)
PYCASFDBZHCYGE-FDFHNCONSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-29-16-3-10(14-7-13(26)18-12(25)5-11(24)6-15(18)32-14)4-17(30-2)19(16)33-21-20(27)22(28,8-23)9-31-21/h3-7,20-21,23-25,27-28H,8-9H2,1-2H3/t20-,21-,22+/m0/s1
SMILES (Click to copy)
C1C(OC)=C(O[C@H]2[C@H](O)[C@](CO)(O)CO2)C(OC)=CC=1C1=CC(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAIGS0012
PubChem CID
101633735

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
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

Admin

Created at
-
Updated at
6th Apr 2022