Structure Database (LMSD)
Common Name
Hydroxysophoranone
Systematic Name
Synonyms
3D model of Hydroxysophoranone
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)
ABQFAJSGVWQVGF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H36O5/c1-17(2)7-10-20-13-22(14-21(29(20)34)11-8-18(3)4)27-16-26(33)28-25(32)15-24(31)23(30(28)35-27)12-9-19(5)6/h7-9,13-15,27,31-32,34H,10-12,16H2,1-6H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(C3C=C(C/C=C(/C)\C)C(O)=C(C/C=C(\C)/C)C=3)CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
3
Aromatic Rings
2
Rotatable Bonds
7
Van der Waals Molecular Volume
486.23
Topological Polar Surface Area
89.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
7.04
Molar Refractivity
139.60
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Updated at
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