Structure Database (LMSD)
Common Name
Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide)
Systematic Name
Synonyms
3D model of Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide)
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)
MANWEJPUTNQLGH-CPSAJTAXSA-N
InChi (Click to copy)
InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t15-,18-,19+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O)C(O[C@H]2[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](C(=O)O)O2)=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
4
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
478.50
Topological Polar Surface Area
285.16
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
18
logP
4.64
Molar Refractivity
136.06
Admin
Created at
-
Updated at
4th Nov 2021