Structure database (LMSD)

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LM IDLMSP0504AC06
Common NameLewis a(d18:1/26:0)
Systematic NameGalβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
1512.9644 (neutral)    Calculate m/z:
FormulaC76H140N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260633
InChIKeyBCMOZWSLENTKGL-OSGITGEESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C76H140N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-3
4-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-
73-66(94)63(91)68(54(45-81)101-73)102-76-67(95)71(60(88)53(44-80)99-76)105-72-57
(77-49(4)83)70(104-75-65(93)62(90)59(87)52(43-79)98-75)69(55(46-82)100-72)103-74
-64(92)61(89)58(86)48(3)97-74/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-4
7H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/t48?,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
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]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(=O)C)
C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
CCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms105Rings5Aromatic Rings0Rotatable Bonds55
 van der Waals
Molecular Volume
1512.97Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP12.91Molar
Refractivity
401.35