Structure database (LMSD)

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LM IDLMSP06020015
Common Name(3'-sulfo)Galβ-Cer(d18:1/24:1(15Z))
Systematic NameN-(15Z-tetracosenoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC24:1 Sulfatide
Exact Mass
889.6313 (neutral)    Calculate m/z:
FormulaC48H91NO11S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779587
KEGG IDC06125
HMDB IDHMDB0012318
SWISSLIPIDS IDSLM:000396771
InChIKeyZZQWQNAZXFNSEP-YEWIENRVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H91NO11S/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/h17-18,35,37,41-43,45-48,50-51,53-54H,3-1
6,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,4
6?,47?,48+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(O)(=O)=O)C1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCC
CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings1Aromatic Rings0Rotatable Bonds42
 van der Waals
Molecular Volume
944.88Topological Polar
Surface Area
194.15Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP13.94Molar
Refractivity
249.91