Structure Database (LMSD)
Common Name
Maritimetin 6-O-(3'',4'',6''-tri-O-acetylglucoside)
Systematic Name
6,7,3',4'-Tetrahydroxyaurone 6-O-(3'',4'',6''-tri-O-acetylglucoside)
Synonyms
3D model of Maritimetin 6-O-(3'',4'',6''-tri-O-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)
AHLQXSOCSBYAFH-LVNWGQRMSA-N
InChi (Click to copy)
InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)26(38-13(3)30)23(35)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/b19-9-/t20-,23-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1C=C2C(=O)/C(=C/C3C=CC(O)=C(O)C=3)/OC2=C(O)C=1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
4
Aromatic Rings
2
Rotatable Bonds
10
Van der Waals Molecular Volume
498.44
Topological Polar Surface Area
208.72
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
14
logP
3.03
Molar Refractivity
136.90
Admin
Created at
-
Updated at
13th Oct 2021