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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK01000060
Common NameMannosyl-1β-phosphomycoketide C33
Systematic Name(4S,8S,12S,16S,20S-Pentamethyloctacosanyl)-β-D-mannosyl phosphate
SynonymsMPM C33
Exact Mass
722.5462 (neutral)    Calculate m/z:
FormulaC39H79O9P
CategoryPolyketides [PK]
Main ClassLinear polyketides [PK01]
Sub Class-
PubChem CID52929804
InChIKeyPAXRZAOQQDPEPJ-RPSYEAHESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H79O9P/c1-7-8-9-10-11-12-18-30(2)19-13-20-31(3)21-14-22-32(4)23-15-24-33(5)25-16-26-34(6)27-17-28-46-49(44,45)48-39-38(43)37(42)36(41)35(29-40)47-39/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33-,34-,35?,36+,37-,38?,39-/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)CCCCCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings1Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
769.84Topological Polar
Surface Area
147.98Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP11.48Molar
Refractivity
202.48