Structure database (LMSD)

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LM IDLMSP06020013
Common Name(3'-sulfo)Galβ-Cer(d18:1/24:0)
Systematic NameN-tetracosanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC24 Sulfatide
Exact Mass
891.6469 (neutral)    Calculate m/z:
FormulaC48H93NO11S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779585
SWISSLIPIDS IDSLM:000000534
InChIKeyMEAZTWJVOWHKJM-YQTIZROBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-
36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)
47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,3
8-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46?,47?,48+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC
CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings1Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
947.52Topological Polar
Surface Area
194.15Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP14.16Molar
Refractivity
250.01