Structure Database (LMSD)
Common Name
Haematoxylin
Systematic Name
Synonyms
3D model of Haematoxylin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
WZUVPPKBWHMQCE-XJKSGUPXSA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1
SMILES (Click to copy)
[C@]12([H])C3C=C(O)C(O)=CC=3C[C@@]1(O)COC1C(O)=C(O)C=CC=12
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
2
Rotatable Bonds
0
Van der Waals Molecular Volume
251.02
Topological Polar Surface Area
112.45
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
1.89
Molar Refractivity
76.54
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Created at
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Updated at
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