Structure database (LMSD)

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LM IDLMPK04000005
Common NameSpiramycin (W)
Systematic Name-
Synonyms-
Exact Mass
840.5347 (neutral)    Calculate m/z:
FormulaC44H76N2O13
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID44256611
KEGG IDC01754
InChIKeyHQKJVXPZSGRXCT-NUFLVFHKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H76N2O13/c1-25-22-31(20-21-47)40(59-43-27(3)38(46(10)11)39(29(5)56-43)58-37-24-44(7,51)42(50)30(6)55-37)41(52-12)33(48)23-35(49)53-26(2)16-14-13-15-17-34(25)57-36-19-18-32(45(8)9)28(4)54-36/h13-15,17,21,25-34,36-43,48,50-51H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27?,28?,29-,30-,31+,32+,33-,34+,36+,37+,38?,39-,40+,41+,42+,43+,44?/m1/s1
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SMILES
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings4Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
846.03Topological Polar
Surface Area
183.43Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
15
 logP8.18Molar
Refractivity
228.24