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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK01000057
Common NameMannosyl-1β-phosphomycoketide C32
Systematic Name(4S,8S,12S,16S,20S-Pentamethylheptacosanyl)-β-D-mannosyl phosphate
SynonymsMPM C32
Exact Mass
708.5305 (neutral)    Calculate m/z:
FormulaC38H77O9P
CategoryPolyketides [PK]
Main ClassLinear polyketides [PK01]
Sub Class-
PubChem CID52929801
InChIKeyBWDAWKXFHWFXEQ-LXLJKKJBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34?,35+,36-,37?,38-/m0/s1
Click to highlight InChI
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)CCCCCCC
Click to highlight SMILES
StatusActive
SpeciesMycobacterium tuberculosis
ReferencesT-cell recognition of glycolipids presented by CD1 proteins
DC Young and DB Moody
Glycobiology 2006 16(7):103R-112R
Calculated physicochemical properties (?):
 Heavy Atoms48Rings1Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
752.54Topological Polar
Surface Area
147.98Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP11.09Molar
Refractivity
197.87