Structure Database (LMSD)

Common Name
Tricin 7-(2''-p-coumaroylglucuronosyl)(1->2)glucronide
Systematic Name
Synonyms
LM ID
LMPK12110870
Formula
C38H36O21
Exact Mass
Calculate m/z
828.174915
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)
NBUOZEVVFWDVHF-CEDMXDAFSA-N
InChi (Click to copy)
InChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51)/b8-5+/t27-,28-,29-,30-,31-,32-,33+,34+,37+,38-/m0/s1
SMILES (Click to copy)
C1C(OC)=C(O)C(OC)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=CC=5)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAIGS0013
PubChem CID
101147711

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 693.19
Topological Polar Surface Area 332.24
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 3.81
Molar Refractivity 198.72

Admin

Created at
-
Updated at
4th Nov 2021