Structure database (LMSD)

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LM IDLMSP06020002
Common Name(3'-sulfo)Galβ-Cer(d18:1/16:0)
Systematic NameN-hexadecanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC16 Sulfatide
Exact Mass
779.5217 (neutral)    Calculate m/z:
FormulaC40H77NO11S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779578
KEGG IDC06125
HMDB IDHMDB0012313
SWISSLIPIDS IDSLM:000396816
InChIKeyCJGVDSGIQZDLDO-BMYWYRRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-
38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14
-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H
,47,48,49)/b29-27+/t33-,34+,35+,37-,38?,39?,40+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(O)(=O)=O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C
@]([H])(O)/C=C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
809.12Topological Polar
Surface Area
194.15Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP11.04Molar
Refractivity
213.07