Structure Database (LMSD)
Common Name
Matteucinol-7-O-[4'',6''-di-O-galloyl]-beta-D-glucopyranoside
Systematic Name
5,7-Dihydroxy-4'-methoxy-6,8-di-C-methylflavanone 7-(4,6-digalloylglucoside)
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Matteucinol-7-O-[4'',6''-di-O-galloyl]-beta-D-glucopyranoside
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)
CABURBSWUISLOV-HWDWOUQNSA-N
InChi (Click to copy)
InChI=1S/C38H36O18/c1-14-28(44)27-20(39)12-25(16-4-6-19(51-3)7-5-16)53-34(27)15(2)33(14)56-38-32(48)31(47)35(55-37(50)18-10-23(42)30(46)24(43)11-18)26(54-38)13-52-36(49)17-8-21(40)29(45)22(41)9-17/h4-11,25-26,31-32,35,38,40-48H,12-13H2,1-3H3/t25-,26+,31+,32+,35+,38-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@@H](COC(=O)C3C=C(O)C(O)=C(O)C=3)O2)C(C)=C(O)C2C(=O)C[C@@H](C3C=CC(OC)=CC=3)OC=2C=1C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
6
Aromatic Rings
4
Rotatable Bonds
11
Van der Waals Molecular Volume
666.82
Topological Polar Surface Area
292.80
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
18
logP
4.58
Molar Refractivity
189.60
Admin
Created at
-
Updated at
26th Oct 2021