NP-MRD: Showing NP-Card for 3-O-Sulfogalactosylceramide (d18:1/24:0) (NP0086538)

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Record Information

Version

2.0

Created at

2022-05-11 16:23:46 UTC

Updated at

2022-05-11 16:23:47 UTC

NP-MRD ID

NP0086538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-Sulfogalactosylceramide (d18:1/24:0)

Description

3-O-Sulfogalactosylceramide (d18:1/24:0), Also known as 3'-sulfogalactosylceramide or tetracosanoyl sulfatide, 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. 3-O-Sulfogalactosylceramide (d18:1/24:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-O-Sulfogalactosylceramide (d18:1/24:0) was first documented in 2005 (PMID: 16314439). 3-O-Sulfogalactosylceramide (d18:1/24:0) Is a potentially toxic compound (PMID: 27485170).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218182D          

 61 61  0  0  1  0            999 V2000
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  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
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  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
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 18  3  1  1  0  0  0
  3 20  1  0  0  0  0
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 16  6  1  6  0  0  0
  7 19  1  0  0  0  0
 22  8  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv0541 02231218182D          

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M  END
> <DATABASE_ID>
NP0086538

> <DATABASE_NAME>
NP-MRD

> <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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
MEAZTWJVOWHKJM-CIAPRIGGSA-N

> <FORMULA>
C48H93NO11S

> <MOLECULAR_WEIGHT>
892.317

> <EXACT_MASS>
891.646933513

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
111.22108904014226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(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

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
10.653505074775074

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.189396106156057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164292199

> <JCHEM_PKA_STRONGEST_BASIC>
0.025242039687316864

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999998

> <JCHEM_REFRACTIVITY>
244.98880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-sulfogalactosylceramide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      56.654 -15.530   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      55.320 -20.920   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      52.653 -20.920   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      55.320 -16.300   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      58.346 -18.199   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      52.653 -17.840   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      57.987 -22.460   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      49.895 -26.109   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      57.987 -14.760   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      57.902 -16.774   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      55.525 -14.047   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      48.651 -24.770   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      49.985 -22.460   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      55.320 -17.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.654 -18.610   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.986 -18.610   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      56.654 -20.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.986 -20.150   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.987 -20.920   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.653 -22.460   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.319 -23.230   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.319 -24.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.314 -23.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.648 -22.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.981 -22.460   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.982 -23.230   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.647 -23.230   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.315 -22.460   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.649 -23.230   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.313 -22.460   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.983 -22.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.979 -23.230   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.317 -23.230   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.650 -22.460   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.646 -22.460   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.984 -23.230   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      52.653 -25.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      47.318 -22.460   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.651 -23.230   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.312 -23.230   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.978 -22.460   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.644 -23.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      55.320 -30.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      53.986 -29.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      55.320 -31.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.986 -27.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      52.653 -27.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      56.654 -32.471   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.311 -22.460   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.654 -34.011   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      57.987 -34.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      57.987 -36.321   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.977 -23.230   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      59.321 -37.091   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.644 -22.460   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      59.321 -38.631   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      60.655 -39.401   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.310 -23.230   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      60.655 -40.941   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.976 -22.460   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      61.988 -41.711   0.000  0.00  0.00           C+0
CONECT    1    4    9   10   11                                             
CONECT    2   17   18                                                       
CONECT    3   18   20                                                       
CONECT    4    1   14                                                       
CONECT    5   15                                                            
CONECT    6   16                                                            
CONECT    7   19                                                            
CONECT    8   22                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12   39                                                            
CONECT   13   21   39                                                       
CONECT   14    4   15   16                                                  
CONECT   15    5   14   17                                                  
CONECT   16    6   14   18                                                  
CONECT   17    2   15   19                                                  
CONECT   18    2    3   16                                                  
CONECT   19    7   17                                                       
CONECT   20    3   21                                                       
CONECT   21   13   20   22                                                  
CONECT   22    8   21   37                                                  
CONECT   23   24   25                                                       
CONECT   24   23   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   29                                                       
CONECT   29   28   31                                                       
CONECT   30   27   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   35                                                       
CONECT   33   31   34                                                       
CONECT   34   33   36                                                       
CONECT   35   32   40                                                       
CONECT   36   34   38                                                       
CONECT   37   22   47                                                       
CONECT   38   36   39                                                       
CONECT   39   12   13   38                                                  
CONECT   40   35   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   49                                                       
CONECT   43   44   45                                                       
CONECT   44   43   46                                                       
CONECT   45   43   48                                                       
CONECT   46   44   47                                                       
CONECT   47   37   46                                                       
CONECT   48   45   50                                                       
CONECT   49   42   53                                                       
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   54                                                       
CONECT   53   49   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   58                                                       
CONECT   56   54   57                                                       
CONECT   57   56   59                                                       
CONECT   58   55   60                                                       
CONECT   59   57   61                                                       
CONECT   60   58                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

View in JSmol

Synonyms

Value	Source
3'-Sulfogalactosylceramide	ChEBI
Tetracosanoyl sulfatide	ChEBI
3'-Sulphogalactosylceramide	Generator
Tetracosanoyl sulphatide	Generator
3-O-Sulphogalactosylceramide (D18:1/24:0)	Generator
3'-O-Sulphogalactosylceramide	HMDB
3-O-SulfO-beta-D-galactosylceramide	HMDB
3-O-SulfO-beta-delta-galactosylceramide	HMDB
3-O-Sulfogalactosylceramide	HMDB
3-O-Sulphogalactosylceramide	HMDB
Cerebroside 3-sulfate	HMDB
Cerebroside 3-sulphate	HMDB
Galactosylceramide-sulfate	HMDB
Galactosylceramide-sulphate	HMDB
Galactosylceramidesulfate	HMDB
Galactosylceramidesulphate	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-tetracosanamide	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-tetracosanamide	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-tetracosanamide	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-tetracosanamide	HMDB
Sulfatide	HMDB
Sulfatide (D18:1/24:0)	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-tetracosanamide	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-tetracosanamide	HMDB
3'-SulfO-galactosylceramide	MeSH, HMDB
3-Sulfated galactosylceramide	MeSH, HMDB
I(3)so3-galcer	MeSH, HMDB
I(3)so3-galactosylceramide	MeSH, HMDB

Chemical Formula

C₄₈H₉₃NO₁₁S

Average Mass

892.3170 Da

Monoisotopic Mass

891.64693 Da

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 Name

3'-sulfogalactosylceramide

CAS Registry Number

Not Available

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

InChI Identifier

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

InChI Key

MEAZTWJVOWHKJM-CIAPRIGGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

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

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	244.99 m³·mol⁻¹	ChemAxon
Polarizability	111.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021878

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6451121

PDB ID

Not Available

ChEBI ID

60361

Good Scents ID

Not Available

References

General References

Zajonc DM, Maricic I, Wu D, Halder R, Roy K, Wong CH, Kumar V, Wilson IA: Structural basis for CD1d presentation of a sulfatide derived from myelin and its implications for autoimmunity. J Exp Med. 2005 Dec 5;202(11):1517-26. doi: 10.1084/jem.20051625. Epub 2005 Nov 28. [PubMed:16314439 ]
Schirmer L, Worthington V, Solloch U, Loleit V, Grummel V, Lakdawala N, Grant D, Wassmuth R, Schmidt AH, Gebhardt F, Andlauer TF, Sauter J, Berthele A, Lunn MP, Hemmer B: Higher frequencies of HLA DQB1*05:01 and anti-glycosphingolipid antibodies in a cluster of severe Guillain-Barre syndrome. J Neurol. 2016 Oct;263(10):2105-13. doi: 10.1007/s00415-016-8237-6. Epub 2016 Aug 2. [PubMed:27485170 ]

Showing NP-Card for 3-O-Sulfogalactosylceramide (d18:1/24:0) (NP0086538)

MOL for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

3D MOL for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

3D SDF for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

3D-SDF for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

PDB for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

3D PDB for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

SMILES for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

INCHI for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

Structure for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))

3D Structure for NP0086538 (3-O-Sulfogalactosylceramide (d18:1/24:0))