Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK04000004
Common NameTylosin (W)
Systematic Name-
Synonyms-
Exact Mass
915.5192 (neutral)    Calculate m/z:
FormulaC46H77NO17
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID5280440
KEGG IDC01457
CHEBI ID17658
InChIKeyWBPYTXDJUQJLPQ-VMXQISHHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-2
3(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(
47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33
,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30
-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
SMILES[C@H]1([C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@H](C=C(C)C=C
C(=O)[C@H](C)C[C@@H]2CC=O)CO[C@@H]2O[C@@H]([C@@H](O)[C@@H](OC)[C@H]2OC)C)[C@H](O
)[C@H]1N(C)C)O[C@@H]1O[C@H]([C@H](O)[C@@](O)(C)C1)C
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms64Rings4Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
902.15Topological Polar
Surface Area
246.95Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
18
 logP6.99Molar
Refractivity
239.53