Structure Database (LMSD)
Common Name
Scutellarein 6,7,4'-trimethyl ether 5-(6'''-acetylglucosyl)(1->3)-galactoside
Systematic Name
Synonyms
3D model of Scutellarein 6,7,4'-trimethyl ether 5-(6'''-acetylglucosyl)(1->3)-galactoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
OOUMKYOWYQVWCT-BEYJLTEXSA-N
InChi (Click to copy)
InChI=1S/C32H38O17/c1-13(34)44-12-21-23(36)25(38)26(39)31(47-21)49-30-24(37)20(11-33)46-32(27(30)40)48-29-22-16(35)9-17(14-5-7-15(41-2)8-6-14)45-18(22)10-19(42-3)28(29)43-4/h5-10,20-21,23-27,30-33,36-40H,11-12H2,1-4H3/t20-,21-,23-,24+,25+,26-,27-,30+,31+,32+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O3)[C@@H](O)[C@@H](CO)O2)=C1OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
5
Aromatic Rings
3
Rotatable Bonds
12
Van der Waals Molecular Volume
593.33
Topological Polar Surface Area
246.64
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
17
logP
3.39
Molar Refractivity
170.36
Admin
Created at
-
Updated at
4th Jan 2022