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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK01000058
Common NameMannosyl-1β-phosphomycoketide C30
Systematic Name(4S,8S,12S,16S,20S-Pentamethylpentacosanyl)-β-D-mannosyl phosphate
SynonymsMPM C30
Exact Mass
680.4992 (neutral)    Calculate m/z:
FormulaC36H73O9P
CategoryPolyketides [PK]
Main ClassLinear polyketides [PK01]
Sub Class-
PubChem CID52929802
InChIKeyVRRCSSDFDKJMMB-MJPXDBLKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/t27-,28-,29-,30-,31-,32?,33+,34-,35?,36-/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)CCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings1Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
717.94Topological Polar
Surface Area
147.98Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP10.31Molar
Refractivity
188.63