Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0503AB03
Common Nameasialo-GM1(d18:1/20:0)
Systematic NameGalβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1282.8125 (neutral)    Calculate m/z:
FormulaC64H118N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260494
SWISSLIPIDS IDSLM:000487494
InChIKeyPARSTZCBJLHNFB-WZOKXKOFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)53(77)59(46(38-69)85-62)88-64-57(81)54(78)58(47(39-70)86-64)87-61-49(65-41(3)71)60(51(75)45(37-68)83-61)89-63-55(79)52(76)50(74)44(36-67)84-63/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47?,49?,50-,51-,52-,53+,54+,55?,56?,57?,58-,59+,60+,61-,62+,63-,64-/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)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms89Rings4Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1282.57Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP10.29Molar
Refractivity
339.87