Structure Database (LMSD)
Common Name
Tricetin 4'-methyl ether 7-apiosyl-(1->2)-(6''-acetylglucoside)
Systematic Name
Synonyms
3D model of Tricetin 4'-methyl ether 7-apiosyl-(1->2)-(6''-acetylglucoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
VWXAAMROKPFVIO-WJPRWVBUSA-N
InChi (Click to copy)
InChI=1S/C29H32O17/c1-11(31)41-8-20-22(36)23(37)25(46-28-26(38)29(39,9-30)10-42-28)27(45-20)43-13-5-14(32)21-15(33)7-18(44-19(21)6-13)12-3-16(34)24(40-2)17(35)4-12/h3-7,20,22-23,25-28,30,32,34-39H,8-10H2,1-2H3/t20-,22-,23+,25-,26+,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1C(O)=C(OC)C(O)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](CO4)(CO)O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
541.43
Topological Polar Surface Area
268.64
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
17
logP
2.85
Molar Refractivity
155.73
Admin
Created at
-
Updated at
2nd Jan 2022