Structure Database (LMSD)

Common Name
Emodin 8-glucoside
Systematic Name
Synonyms
LM ID
LMPK13040009
Status
Active
Exact Mass
Calculate m/z
432.10565
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HSWIRQIYASIOBE-JNHRPPPUSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C3=C(C=C(C=C3O)C)C(=O)C=1C=C(C=C2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 367.40
Topological Polar Surface Area 176.05
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.08
Molar Refractivity 105.26

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Created at
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Updated at
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