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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:24 -0600
Update Date	2015-09-08 17:48:24 -0600
Secondary Accession Numbers	ECMDB24014
Identification
Name:	3-O-Sulfogalactosylceramide (d18:1/24:0)
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xab3f883c> Close
Synonyms:	3-O-Sulphogalactosylceramide (D18:1/24:0)
Chemical Formula:	C48H93NO11S
Weight:	Average: 892.317 Monoisotopic: 891.646933513
InChI Key:	MEAZTWJVOWHKJM-CIAPRIGGSA-N
InChI:	InChI=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,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
CAS number:	Not Available
IUPAC Name:	[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
Traditional IUPAC Name:	3'-sulfogalactosylceramide
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Chemical Taxonomy
Description	belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Sphingolipids
Sub Class	Glycosphingolipids
Direct Parent	Glycosphingolipids
Alternative Parents	Fatty acyl glycosides of mono- and disaccharides Alkyl glycosides Hexoses O-glycosyl compounds Sulfuric acid monoesters Alkyl sulfates Oxanes Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Oxacyclic compounds Acetals Organonitrogen compounds Organic oxides Primary alcohols Hydrocarbon derivatives Organopnictogen compounds
Substituents	Glycosphingolipid Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Alkyl glycoside Hexose monosaccharide Glycosyl compound O-glycosyl compound Monosaccharide Fatty acyl Oxane Sulfuric acid ester Alkyl sulfate Sulfate-ester Sulfuric acid monoester Organic sulfuric acid or derivatives Secondary alcohol Acetal Carboximidic acid Carboximidic acid derivative Oxacycle Organoheterocyclic compound Organic 1,3-dipolar compound Propargyl-type 1,3-dipolar organic compound Hydrocarbon derivative Organic oxide Organopnictogen compound Organic nitrogen compound Alcohol Organonitrogen compound Organooxygen compound Organic oxygen compound Primary alcohol Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	N-acyl-beta-D-galactosylsphingosine (CHEBI:60361 ) galactosylceramide sulfate (CHEBI:60361 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.00021 g/L ALOGPS logP 6.01 ALOGPS logP 10.65 ChemAxon logS -6.6 ALOGPS pKa (Strongest Acidic) -1.9 ChemAxon pKa (Strongest Basic) 0.025 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 10 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 192.08 Ų ChemAxon Rotatable Bond Count 43 ChemAxon Refractivity 244.99 m³·mol⁻¹ ChemAxon Polarizability 111.22 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00dl-0012023090-f8f118acf3a33b52c3d6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0ff0-0033039230-d031a5cf13aa63c1c149 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00di-5179030110-18ba4d34adc0cc5cd9d2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-0030004090-903f9e4c1c5f1886854d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-5043019240-785d6ab50b2cfba8b2da View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-000x-9453000000-700119d3506225365810 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 60361 HMDB ID Not Available Pubchem Compound ID 6451121 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available