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 IDLMSP0506AH01
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-
Cer(d18:1/16:0)
Synonyms-
Exact Mass
1998.0409 (neutral)    Calculate m/z:
FormulaC90H159N5O43
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
AbbrevHex(4)-HexNAc(4)-Cer 34:1;O2
PubChem CID44261868
InChIKeyKLWPHAAYLGNDLS-PODFLKALSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C90H159N5O43/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(107)48(95-58(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-123-87-73(119)71(117)79(55(40-101)130-87)135-90-76(122)82(138-89-75(121)81(66(112)53(38-99)128-89)137-86-62(94-47(6)106)80(65(111)52(37-98)127-86)136-85-60(92-45(4)104)69(115)64(110)51(36-97)126-85)67(113)57(132-90)43-124-83-61(93-46(5)105)70(116)77(54(39-100)129-83)134-88-74(120)72(118)78(56(41-102)131-88)133-84-59(91-44(3)103)68(114)63(109)50(35-96)125-84/h31,33,48-57,59-90,96-102,107,109-122H,7-30,32,34-43H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,108)/b33-31+/t48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62?,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73?,74?,75?,76?,77+,78-,79+,80+,81-,82-,83+,84-,85?,86-,87+,88-,89?,90-/m0/s1
Click to highlight InChI
SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)[C@H](O)C4O)[C@H](O)C3NC(=O)C)[C@H](O)[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](O)C5NC(=O)C)C4NC(=O)C)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms138Rings8Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1883.81Topological Polar
Surface Area
754.80Hydrogen
Bond Donors
27Hydrogen
Bond Acceptors
43
 logP7.32Molar
Refractivity
498.93