Structure Database (LMSD)
Common Name
Agehoustin D
Systematic Name
Synonyms
3D model of Agehoustin D
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)
NZPHQXJGYPDNMC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c1-25-12-7-9(16(26-2)15(24)17(12)27-3)11-8-10(22)13-14(23)19(28-4)21(30-6)20(29-5)18(13)31-11/h7-8,23-24H,1-6H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(OC)=C(O)C(OC)=C(OC)C=3)=CC(=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
368.86
Topological Polar Surface Area
126.05
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
10
logP
3.82
Molar Refractivity
110.67
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Updated at
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