Structure Database (LMSD)
Systematic Name
5,7-Dihydroxy-3,6,8,4'-tetramethoxyflavone 7-glucosyl-(1->3)-galactoside
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of
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)
CPQQGBFDSMDQET-VXQIZAGSSA-N
InChi (Click to copy)
InChI=1S/C31H38O18/c1-41-12-7-5-11(6-8-12)23-26(42-2)18(36)15-19(37)27(43-3)29(28(44-4)24(15)47-23)49-31-22(40)25(17(35)14(10-33)46-31)48-30-21(39)20(38)16(34)13(9-32)45-30/h5-8,13-14,16-17,20-22,25,30-35,37-40H,9-10H2,1-4H3/t13-,14-,16+,17+,20+,21-,22-,25+,30+,31+/m1/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(OC)C(=O)C2C(O)=C(OC)C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)=C(OC)C=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
5
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
587.46
Topological Polar Surface Area
270.03
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
18
logP
2.54
Molar Refractivity
169.03
Admin
Created at
-
Updated at
28th Nov 2021