Structure Database (LMSD)
Systematic Name
7',3',4'-Trihydroxy-5-methoxy-4-phenylcoumarin
Synonyms
3D model of
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)
XHSQEMRVWPSWDD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-13-5-9(17)6-14-16(13)10(7-15(20)22-14)8-2-3-11(18)12(19)4-8/h2-7,17-19H,1H3
SMILES (Click to copy)
C1(O)C=C(OC)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
3
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
247.20
Topological Polar Surface Area
100.13
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
3.49
Molar Refractivity
79.57
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Updated at
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