Structure Database (LMSD)
Common Name
Isothymusin
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Isothymusin
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)
IODGQWWTJYDCLN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=CC=3)OC=1C(O)=C(OC)C(OC)=C2O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
3
Aromatic Rings
3
Rotatable Bonds
3
Van der Waals Molecular Volume
273.29
Topological Polar Surface Area
109.36
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
3.49
Molar Refractivity
86.13
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Updated at
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