Structure Database (LMSD)
Common Name
Primuletin
Systematic Name
Synonyms
3D model of Primuletin
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)
IYBLVRRCNVHZQJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H
SMILES (Click to copy)
C1=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
3
Aromatic Rings
3
Rotatable Bonds
1
Van der Waals Molecular Volume
203.53
Topological Polar Surface Area
50.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
4.07
Molar Refractivity
69.69
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Updated at
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