LIPID MAPS® Maintenance
Routine maintenance of the LIPID MAPS® web systems is scheduled for Friday 25th September, 2020.
LIPID MAPS® services will be 'at risk' all day. We apologise for any inconvenience this may cause.

Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0503AD08
Common Name-
Systematic NameGalβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1730.0230 (neutral)    Calculate m/z:
FormulaC84H151N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
AbbrevHex(4)-HexNAc(2)-Cer 44:2;O2
PubChem CID44260515
InChIKeyZIOBWMZVUOKVLM-UOZLMONMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)68(103)76(58(47-92)114-81)118-83-72(107)69(104)75(59(48-93)115-83)116-80-62(86-51(4)95)77(64(99)55(44-89)110-80)119-84-73(108)78(65(100)56(45-90)112-84)120-79-61(85-50(3)94)66(101)74(57(46-91)113-79)117-82-70(105)67(102)63(98)54(43-88)111-82/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67-,68+,69+,70?,71?,72?,73?,74-,75-,76+,77+,78-,79-,80-,81+,82-,83-,84-/m0/s1
Click to highlight InChI
SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(=O)C)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms120Rings6Aromatic Rings0Rotatable Bonds59
 van der Waals
Molecular Volume
1697.47Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP11.63Molar
Refractivity
450.44