Structure Database (LMSD)

Common Name
Monensin A
Systematic Name
Synonyms
LM ID
LMPK09000001
Status
Active
Exact Mass
Calculate m/z
670.429215
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)
OVJPFIWIFAOIDB-KEOBGNEYSA-N
InChi (Click to copy)
InChI=1S/C36H62O11/c1-10-42-29(24(7)32(39)40)23(6)30-22(5)25(38)17-35(45-30)14-13-33(8,47-35)27-11-12-34(9,44-27)31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1
SMILES (Click to copy)
C1[C@]([H])([C@]2(C)CC[C@@]3(O[C@]([H])([C@@H](C)[C@@H](OCC)[C@H](C)C(=O)O)[C@H](C)[C@@H](O)C3)O2)O[C@](C)([C@]2([H])O[C@@]([H])([C@]3([H])[C@@H](C)C[C@@H](C)[C@@](CO)(O)O3)C[C@@H]2C)C1

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 663.61
Topological Polar Surface Area 163.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 7.99
Molar Refractivity 178.91

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Created at
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Updated at
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