Structure Database (LMSD)
Common Name
Scaposin
Systematic Name
Synonyms
3D model of Scaposin
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)
NYKXAPFHNLNAIJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(O)C(OC)=C(OC)C=3)=CC(=O)C=2C(O)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
3
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
325.47
Topological Polar Surface Area
127.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
3.51
Molar Refractivity
99.23
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Updated at
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