Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0506AI08
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-
Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1933.1024 (neutral)    Calculate m/z:
FormulaC92H164N4O38
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261883
InChIKeyPYKNDUZILZIMAM-LQIJWPKKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C92H164N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-
35-37-39-41-43-64(107)96-55(56(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-
121-89-78(118)76(116)82(62(49-102)128-89)131-92-80(120)85(72(112)63(129-92)51-12
2-86-66(94-53(4)104)74(114)81(61(48-101)127-86)130-90-77(117)75(115)69(109)58(45
-98)125-90)134-91-79(119)84(71(111)60(47-100)126-91)133-88-67(95-54(5)105)83(70(
110)59(46-99)124-88)132-87-65(93-52(3)103)73(113)68(108)57(44-97)123-87/h20-21,4
0,42,55-63,65-92,97-102,106,108-120H,6-19,22-39,41,43-51H2,1-5H3,(H,93,103)(H,94
,104)(H,95,105)(H,96,107)/b21-20-,42-40+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,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-,91?,92-/m0/s1
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](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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
C
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms134Rings7Aromatic Rings0Rotatable Bonds63
 van der Waals
Molecular Volume
1875.82Topological Polar
Surface Area
664.71Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
38
 logP11.32Molar
Refractivity
497.72