Structure Database (LMSD)

Common Name
Monensin A
Systematic Name
Synonyms
LM ID
LMPK09000001
Formula
C36H62O11
Exact Mass
Calculate m/z
670.429215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Polyether antibiotics [PK09]

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

Other Databases

PubChem CID
42607504

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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