Structure Database (LMSD)

Common Name
Tricetin 3'-methyl ether 7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110852
Formula
C22H20O13
Exact Mass
Calculate m/z
492.090395
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)
VIYRBNJECSXYSN-SXFAUFNYSA-N
InChi (Click to copy)
InChI=1S/C22H20O13/c1-32-14-3-7(2-11(25)16(14)26)12-6-10(24)15-9(23)4-8(5-13(15)34-12)33-22-19(29)17(27)18(28)20(35-22)21(30)31/h2-6,17-20,22-23,25-29H,1H3,(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(OC)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAHGS0003
PubChem CID
44258259

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.53
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.19
Molar Refractivity 117.08

Admin

Created at
-
Updated at
3rd Nov 2021