Structure Database (LMSD)
Common Name
Aliarin
Systematic Name
Synonyms
3D model of Aliarin
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)
AMAMGOYSZHKBTQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O8/c1-22(2,27)8-7-11-9-12(5-6-13(11)23)19-21(29-4)18(26)16-15(30-19)10-14(24)20(28-3)17(16)25/h5-6,9-10,23-25,27H,7-8H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(CCC(O)(C)C)C=3)=C(OC)C(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
368.58
Topological Polar Surface Area
129.59
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
4.48
Molar Refractivity
111.26
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Updated at
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