Structure database (LMSD)

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LM IDLMPK09000001
Common NameMonensin A
Systematic Name-
Synonyms-
Exact Mass
670.4292 (neutral)    Calculate m/z:
FormulaC36H62O11
CategoryPolyketides [PK]
Main ClassPolyether antibiotics [PK09]
Sub Class-
PubChem CID42607504
InChIKeyOVJPFIWIFAOIDB-KEOBGNEYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H62O11/c1-10-42-29(24(7)32(39)40)23(6)30-22(5)25(38)17-35(45-30)14-1
3-33(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
SMILESC1[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings5Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
663.61Topological Polar
Surface Area
163.72Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
11
 logP7.99Molar
Refractivity
178.91