Structure Database (LMSD)
Common Name
Agehoustin C
Systematic Name
Synonyms
3D model of Agehoustin C
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)
KRJLTJWSTDCFMW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-25-13-8-10(16(26-2)15(24)17(13)27-3)12-9-11(23)14-18(28-4)20(29-5)22(31-7)21(30-6)19(14)32-12/h8-9,24H,1-7H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(OC)=C(O)C(OC)=C(OC)C=3)=CC(=O)C=2C(OC)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
3
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
386.16
Topological Polar Surface Area
115.05
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
10
logP
4.13
Molar Refractivity
115.56
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Updated at
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