Structure database (LMSD)

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LM IDLMSP06020009
Common Name(3'-sulfo)Galβ-Cer(d18:1/22:0)
Systematic NameN-docosanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC22 Sulfatide
Exact Mass
863.6156 (neutral)    Calculate m/z:
FormulaC46H89NO11S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
AbbrevSHexCer 40:1;O2
Abbrev ChainsSHexCer 18:1;O2/22:0
PubChem CID24779582
KEGG IDC06125
HMDB IDHMDB0012316
SWISSLIPIDS IDSLM:000000533
InChIKeyUAKYQMHTPLVMJD-GJOJTGTQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+/t39-,40+,41+,43-,44?,45?,46+/m0/s1
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SMILES
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings1Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
912.92Topological Polar
Surface Area
194.15Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP13.38Molar
Refractivity
240.77