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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK01000059
Common NameMannosyl-1β-phosphomycoketide C31
Systematic Name(4S,8S,12S,16S,20S-Pentamethylhexacosanyl)-β-D-mannosyl phosphate
SynonymsMPM C31
Exact Mass
694.5149 (neutral)    Calculate m/z:
FormulaC37H75O9P
CategoryPolyketides [PK]
Main ClassLinear polyketides [PK01]
Sub Class-
PubChem CID52929803
InChIKeyUEKNJOPNIRUJDK-PJBUQKDCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H75O9P/c1-7-8-9-10-16-28(2)17-11-18-29(3)19-12-20-30(4)21-13-22-31(5)23-14-24-32(6)25-15-26-44-47(42,43)46-37-36(41)35(40)34(39)33(27-38)45-37/h28-41H,7-27H2,1-6H3,(H,42,43)/t28-,29-,30-,31-,32-,33?,34+,35-,36?,37-/m0/s1
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SMILES
O([C@H]1C(O)[C@H]([C@H](O)C(CO)O1)O)P(=O)(O)OCCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings1Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
735.24Topological Polar
Surface Area
147.98Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP10.70Molar
Refractivity
193.25