Structure Database (LMSD)

Common Name
Aloe-emodin
Systematic Name
Synonyms
LM ID
LMPK13040002
Status
Active
Exact Mass
Calculate m/z
270.052825
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)
YDQWDHRMZQUTBA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
SMILES (Click to copy)
C12C=C(C=C(O)C=1C(=O)C1=C(C=CC=C1O)C2=O)CO

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 232.01
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 1.37
Molar Refractivity 69.00

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Created at
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Updated at
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