Structure Database (LMSD)
Common Name
Aliarin 4'-methyl ether
Systematic Name
Synonyms
3D model of Aliarin 4'-methyl ether
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)
DKLGTRLGRWKLHB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H26O8/c1-23(2,27)9-8-12-10-13(6-7-15(12)28-3)20-22(30-5)19(26)17-16(31-20)11-14(24)21(29-4)18(17)25/h6-7,10-11,24-25,27H,8-9H2,1-5H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=C(CCC(O)(C)C)C=3)=C(OC)C(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
385.88
Topological Polar Surface Area
118.59
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
8
logP
4.79
Molar Refractivity
116.14
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Updated at
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