Structure Database (LMSD)
Common Name
Coatline A
Systematic Name
Synonyms
3D model of Coatline A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CSATWRZOLKGPRW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O10/c22-8-14-18(28)19(29)20(30)21(31-14)15-12(24)6-5-11(17(15)27)16(26)13(25)7-9-1-3-10(23)4-2-9/h1-6,13-14,18-25,27-30H,7-8H2
SMILES (Click to copy)
C1(O)=CC=C(C(=O)C(O)CC2C=CC(O)=CC=2)C(O)=C1C1OC(CO)C(O)C(O)C1O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
2
Rotatable Bonds
6
Van der Waals Molecular Volume
382.40
Topological Polar Surface Area
190.21
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
10
logP
0.82
Molar Refractivity
107.69
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Created at
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Updated at
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