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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0506AD07
Common NameForssman-like iGb4(d18:1/24:1(15Z))
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1539.9389 (neutral)    Calculate m/z:
FormulaC76H137N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
AbbrevHex(3)-HexNAc(2)-Cer 42:2;O2
PubChem CID44261866
InChIKeyIKJPIRFFKQUIRT-SMOOOPIPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C76H137N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)64(94)68(55(45-84)103-74)104-75-67(97)71(62(92)54(44-83)101-75)107-76-66(96)70(61(91)53(43-82)102-76)106-73-58(78-48(4)86)69(60(90)52(42-81)100-73)105-72-57(77-47(3)85)63(93)59(89)51(41-80)99-72/h19-20,37,39,49-55,57-76,80-84,87,89-97H,5-18,21-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b20-19-,39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62-,63+,64+,65?,66?,67?,68+,69+,70-,71-,72?,73-,74+,75-,76?/m0/s1
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SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms107Rings5Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1527.48Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP11.31Molar
Refractivity
405.52