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Showing metabocard for GlcCer(d18:1/24:1) (HMDB0004975)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (62) Show 62 proteinsXML
enzymes (62) Show 62 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-07-07 20:53:57 UTC
HMDB IDHMDB0004975
Secondary Accession Numbers
  • HMDB04975
Metabolite Identification
Common NameGlcCer(d18:1/24:1)
DescriptionGlcCer(d18:1/24:1(15Z)) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GL1a carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease.
Structure
Data?1582752336
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004975 (GlcCer(d18:1/24:1))


  Mrv1652304202019562D          

 57 57  0  0  1  0            999 V2000
   11.0929   -6.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024   -6.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217   -6.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2313   -6.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9506   -6.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6601   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3794   -6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0890   -6.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -6.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5178   -6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2371   -6.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9467   -6.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6659   -6.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2216   -7.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314   -5.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2507   -5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2605   -4.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 19  1  1  0  0  0
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 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004975 (GlcCer(d18:1/24:1))

HMDB0004975
     RDKit          3D
GlcCer(d18:1/24:1(15Z))
148148  0  0  0  0  0  0  0  0999 V2000
    0.2101    4.5806    2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    3.4641    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    2.1593    2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    1.1123    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -0.2142    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -1.2761    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -2.6635    2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -3.2563    3.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -2.9854    5.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -4.0246    5.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2433   -8.0712    1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6732   -4.8441    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -3.8959   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4346   -1.7282   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7838    1.0870   -2.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    2.3264   -3.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5944    3.4396   -2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4896    2.2119   -4.6713 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0939    1.7237   -4.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    2.5990   -5.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    2.2188   -5.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5227    1.8207    3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    2.2465    3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004975 (GlcCer(d18:1/24:1))


  Mrv1652304202019562D          

 57 57  0  0  1  0            999 V2000
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 34  1  1  1  0  0  0
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 57 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004975

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H91NO8/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(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1

> <INCHI_KEY>
WBOZIXHPUPAOIA-JZZPSRGZSA-N

> <FORMULA>
C48H91NO8

> <MOLECULAR_WEIGHT>
810.238

> <EXACT_MASS>
809.674468893

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
103.8863047392247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15Z)-N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
12.289147161333336

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374329472

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454354

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0489165328949444

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
236.11360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15Z)-N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004975 (GlcCer(d18:1/24:1))

HMDB0004975
     RDKit          3D
GlcCer(d18:1/24:1(15Z))
148148  0  0  0  0  0  0  0  0999 V2000
    0.2101    4.5806    2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    3.4641    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    2.1593    2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    1.1123    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0004975 (GlcCer(d18:1/24:1))

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0      20.707 -12.042   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.031 -12.828   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.374 -12.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.698 -12.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.041 -12.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.366 -12.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.708 -12.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.033 -12.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.375 -12.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.700 -12.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.043 -12.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.367 -12.984   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.710 -12.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.034 -13.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.377 -12.261   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.702 -13.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.044 -12.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.369 -13.078   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.680 -14.399   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      23.392 -10.533   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      24.735  -9.779   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.753  -8.239   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.059 -10.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.402  -9.810   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.727 -10.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.069  -9.842   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.394 -10.628   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.736  -9.873   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.061 -10.659   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.404  -9.905   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.728 -10.690   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.071  -9.936   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.395 -10.722   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.373 -12.812   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.373 -14.352   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.039 -12.042   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.039 -15.122   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.706 -12.812   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.706 -14.352   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.039 -16.662   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.372 -12.042   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.038 -12.812   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.372 -15.122   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.707 -15.122   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      40.738  -9.968   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      42.062 -10.753   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      43.380 -14.788   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.405  -9.999   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.730 -10.785   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      44.721 -12.493   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.054 -13.264   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      46.052 -14.804   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      47.385 -15.575   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      47.383 -17.115   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      48.716 -17.887   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      48.715 -19.427   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      50.048 -20.198   0.000  0.00  0.00           C+0
CONECT    1    2   34                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   47                                                       
CONECT   19    4                                                            
CONECT   20    3   21                                                       
CONECT   21   22   20   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   45                                                       
CONECT   34   35   36    1                                                  
CONECT   35   34   37   44                                                  
CONECT   36   34   38                                                       
CONECT   37   35   39   40                                                  
CONECT   38   36   39   41                                                  
CONECT   39   37   38   43                                                  
CONECT   40   37                                                            
CONECT   41   38   42                                                       
CONECT   42   41                                                            
CONECT   43   39                                                            
CONECT   44   35                                                            
CONECT   45   33   46                                                       
CONECT   46   45   48                                                       
CONECT   47   18                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END
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3D PDB for HMDB0004975 (GlcCer(d18:1/24:1))

COMPND    HMDB0004975
HETATM    1  C1  UNL     1       0.210   4.581   2.865  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.483   3.464   2.179  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.525   2.159   2.963  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.236   1.112   2.148  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.183  -0.214   2.952  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.801  -1.276   2.100  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.810  -2.664   2.499  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.487  -3.256   3.616  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.325  -2.985   5.014  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.810  -4.025   5.757  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.480  -5.232   4.982  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.232  -6.465   5.126  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.682  -7.582   4.219  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.701  -7.087   2.792  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.243  -8.071   1.765  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.093  -7.540   0.377  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.126  -6.769   0.019  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.479  -5.664   0.912  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.673  -4.844   0.591  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.603  -3.896  -0.582  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.549  -2.866  -0.309  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.435  -1.728  -1.268  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.729  -0.924  -1.306  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.617   0.342  -2.044  1.00  0.00           C  
HETATM   25  O1  UNL     1       0.507   0.846  -2.323  1.00  0.00           O  
HETATM   26  N1  UNL     1       2.784   1.087  -2.488  1.00  0.00           N  
HETATM   27  C25 UNL     1       2.686   2.326  -3.144  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.594   3.440  -2.861  1.00  0.00           C  
HETATM   29  O2  UNL     1       4.915   3.376  -3.047  1.00  0.00           O  
HETATM   30  C27 UNL     1       5.717   2.611  -2.298  1.00  0.00           C  
HETATM   31  O3  UNL     1       6.719   3.399  -1.651  1.00  0.00           O  
HETATM   32  C28 UNL     1       7.256   2.634  -0.642  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.271   3.423   0.177  1.00  0.00           C  
HETATM   34  O4  UNL     1       8.758   2.580   1.163  1.00  0.00           O  
HETATM   35  C30 UNL     1       7.936   1.378  -1.071  1.00  0.00           C  
HETATM   36  O5  UNL     1       8.078   0.543   0.032  1.00  0.00           O  
HETATM   37  C31 UNL     1       7.228   0.652  -2.195  1.00  0.00           C  
HETATM   38  O6  UNL     1       8.175  -0.108  -2.872  1.00  0.00           O  
HETATM   39  C32 UNL     1       6.555   1.634  -3.133  1.00  0.00           C  
HETATM   40  O7  UNL     1       5.713   0.972  -3.997  1.00  0.00           O  
HETATM   41  C33 UNL     1       2.490   2.212  -4.671  1.00  0.00           C  
HETATM   42  O8  UNL     1       2.497   3.542  -5.149  1.00  0.00           O  
HETATM   43  C34 UNL     1       1.094   1.724  -4.948  1.00  0.00           C  
HETATM   44  C35 UNL     1       0.078   2.599  -5.022  1.00  0.00           C  
HETATM   45  C36 UNL     1      -1.307   2.219  -5.288  1.00  0.00           C  
HETATM   46  C37 UNL     1      -2.331   2.584  -4.251  1.00  0.00           C  
HETATM   47  C38 UNL     1      -2.439   4.044  -3.967  1.00  0.00           C  
HETATM   48  C39 UNL     1      -3.589   4.376  -3.008  1.00  0.00           C  
HETATM   49  C40 UNL     1      -3.657   5.851  -2.753  1.00  0.00           C  
HETATM   50  C41 UNL     1      -4.817   6.330  -1.971  1.00  0.00           C  
HETATM   51  C42 UNL     1      -5.072   5.880  -0.610  1.00  0.00           C  
HETATM   52  C43 UNL     1      -4.069   6.203   0.455  1.00  0.00           C  
HETATM   53  C44 UNL     1      -4.577   5.727   1.805  1.00  0.00           C  
HETATM   54  C45 UNL     1      -3.684   6.033   2.955  1.00  0.00           C  
HETATM   55  C46 UNL     1      -4.295   5.568   4.269  1.00  0.00           C  
HETATM   56  C47 UNL     1      -3.428   5.879   5.460  1.00  0.00           C  
HETATM   57  C48 UNL     1      -2.097   5.190   5.290  1.00  0.00           C  
HETATM   58  H1  UNL     1       0.374   4.445   3.946  1.00  0.00           H  
HETATM   59  H2  UNL     1      -0.264   5.569   2.728  1.00  0.00           H  
HETATM   60  H3  UNL     1       1.248   4.720   2.438  1.00  0.00           H  
HETATM   61  H4  UNL     1      -1.515   3.707   1.924  1.00  0.00           H  
HETATM   62  H5  UNL     1       0.119   3.203   1.252  1.00  0.00           H  
HETATM   63  H6  UNL     1       0.523   1.821   3.142  1.00  0.00           H  
HETATM   64  H7  UNL     1      -1.018   2.247   3.928  1.00  0.00           H  
HETATM   65  H8  UNL     1      -0.706   0.953   1.206  1.00  0.00           H  
HETATM   66  H9  UNL     1      -2.277   1.374   1.925  1.00  0.00           H  
HETATM   67  H10 UNL     1      -0.135  -0.368   3.182  1.00  0.00           H  
HETATM   68  H11 UNL     1      -1.848  -0.031   3.820  1.00  0.00           H  
HETATM   69  H12 UNL     1      -2.865  -0.982   1.820  1.00  0.00           H  
HETATM   70  H13 UNL     1      -1.282  -1.190   1.100  1.00  0.00           H  
HETATM   71  H14 UNL     1      -2.193  -3.234   1.561  1.00  0.00           H  
HETATM   72  H15 UNL     1      -0.705  -3.081   2.448  1.00  0.00           H  
HETATM   73  H16 UNL     1      -2.698  -4.355   3.394  1.00  0.00           H  
HETATM   74  H17 UNL     1      -3.626  -2.906   3.429  1.00  0.00           H  
HETATM   75  H18 UNL     1      -2.552  -2.080   5.547  1.00  0.00           H  
HETATM   76  H19 UNL     1      -1.689  -3.885   6.818  1.00  0.00           H  
HETATM   77  H20 UNL     1      -1.031  -4.985   3.997  1.00  0.00           H  
HETATM   78  H21 UNL     1      -0.444  -5.527   5.517  1.00  0.00           H  
HETATM   79  H22 UNL     1      -2.232  -6.812   6.182  1.00  0.00           H  
HETATM   80  H23 UNL     1      -3.314  -6.410   4.787  1.00  0.00           H  
HETATM   81  H24 UNL     1      -2.329  -8.467   4.354  1.00  0.00           H  
HETATM   82  H25 UNL     1      -0.640  -7.833   4.527  1.00  0.00           H  
HETATM   83  H26 UNL     1      -2.843  -6.899   2.613  1.00  0.00           H  
HETATM   84  H27 UNL     1      -1.289  -6.114   2.689  1.00  0.00           H  
HETATM   85  H28 UNL     1      -2.033  -8.882   1.710  1.00  0.00           H  
HETATM   86  H29 UNL     1      -0.333  -8.634   2.094  1.00  0.00           H  
HETATM   87  H30 UNL     1      -2.030  -6.941   0.172  1.00  0.00           H  
HETATM   88  H31 UNL     1      -1.203  -8.393  -0.383  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.966  -7.560  -0.008  1.00  0.00           H  
HETATM   90  H33 UNL     1       0.103  -6.469  -1.073  1.00  0.00           H  
HETATM   91  H34 UNL     1       0.702  -6.103   1.929  1.00  0.00           H  
HETATM   92  H35 UNL     1      -0.401  -4.959   1.077  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.881  -4.205   1.486  1.00  0.00           H  
HETATM   94  H37 UNL     1       2.570  -5.489   0.469  1.00  0.00           H  
HETATM   95  H38 UNL     1       2.584  -3.377  -0.616  1.00  0.00           H  
HETATM   96  H39 UNL     1       1.423  -4.359  -1.545  1.00  0.00           H  
HETATM   97  H40 UNL     1       0.669  -2.461   0.744  1.00  0.00           H  
HETATM   98  H41 UNL     1      -0.433  -3.396  -0.297  1.00  0.00           H  
HETATM   99  H42 UNL     1       0.254  -2.159  -2.288  1.00  0.00           H  
HETATM  100  H43 UNL     1      -0.381  -1.039  -1.081  1.00  0.00           H  
HETATM  101  H44 UNL     1       2.573  -1.545  -1.672  1.00  0.00           H  
HETATM  102  H45 UNL     1       1.939  -0.696  -0.217  1.00  0.00           H  
HETATM  103  H46 UNL     1       3.690   0.624  -2.286  1.00  0.00           H  
HETATM  104  H47 UNL     1       1.615   2.736  -2.865  1.00  0.00           H  
HETATM  105  H48 UNL     1       3.222   4.359  -3.458  1.00  0.00           H  
HETATM  106  H49 UNL     1       3.436   3.817  -1.789  1.00  0.00           H  
HETATM  107  H50 UNL     1       5.252   2.048  -1.488  1.00  0.00           H  
HETATM  108  H51 UNL     1       6.426   2.390   0.081  1.00  0.00           H  
HETATM  109  H52 UNL     1       7.761   4.263   0.687  1.00  0.00           H  
HETATM  110  H53 UNL     1       9.080   3.815  -0.454  1.00  0.00           H  
HETATM  111  H54 UNL     1       8.068   2.263   1.774  1.00  0.00           H  
HETATM  112  H55 UNL     1       8.968   1.627  -1.402  1.00  0.00           H  
HETATM  113  H56 UNL     1       7.292   0.009   0.249  1.00  0.00           H  
HETATM  114  H57 UNL     1       6.436  -0.010  -1.808  1.00  0.00           H  
HETATM  115  H58 UNL     1       7.769  -0.845  -3.398  1.00  0.00           H  
HETATM  116  H59 UNL     1       7.323   2.223  -3.696  1.00  0.00           H  
HETATM  117  H60 UNL     1       5.988   0.047  -4.191  1.00  0.00           H  
HETATM  118  H61 UNL     1       3.271   1.664  -5.170  1.00  0.00           H  
HETATM  119  H62 UNL     1       2.237   3.546  -6.100  1.00  0.00           H  
HETATM  120  H63 UNL     1       0.949   0.672  -5.078  1.00  0.00           H  
HETATM  121  H64 UNL     1       0.326   3.645  -4.876  1.00  0.00           H  
HETATM  122  H65 UNL     1      -1.355   1.109  -5.514  1.00  0.00           H  
HETATM  123  H66 UNL     1      -1.686   2.669  -6.263  1.00  0.00           H  
HETATM  124  H67 UNL     1      -3.320   2.125  -4.513  1.00  0.00           H  
HETATM  125  H68 UNL     1      -2.024   2.013  -3.321  1.00  0.00           H  
HETATM  126  H69 UNL     1      -1.474   4.373  -3.503  1.00  0.00           H  
HETATM  127  H70 UNL     1      -2.561   4.582  -4.923  1.00  0.00           H  
HETATM  128  H71 UNL     1      -4.523   3.993  -3.511  1.00  0.00           H  
HETATM  129  H72 UNL     1      -3.447   3.762  -2.100  1.00  0.00           H  
HETATM  130  H73 UNL     1      -3.627   6.363  -3.743  1.00  0.00           H  
HETATM  131  H74 UNL     1      -2.673   6.109  -2.245  1.00  0.00           H  
HETATM  132  H75 UNL     1      -4.682   7.477  -1.913  1.00  0.00           H  
HETATM  133  H76 UNL     1      -5.729   6.194  -2.644  1.00  0.00           H  
HETATM  134  H77 UNL     1      -6.060   6.298  -0.217  1.00  0.00           H  
HETATM  135  H78 UNL     1      -5.294   4.776  -0.646  1.00  0.00           H  
HETATM  136  H79 UNL     1      -3.935   7.303   0.468  1.00  0.00           H  
HETATM  137  H80 UNL     1      -3.075   5.764   0.321  1.00  0.00           H  
HETATM  138  H81 UNL     1      -4.844   4.669   1.803  1.00  0.00           H  
HETATM  139  H82 UNL     1      -5.549   6.278   1.985  1.00  0.00           H  
HETATM  140  H83 UNL     1      -3.429   7.100   3.085  1.00  0.00           H  
HETATM  141  H84 UNL     1      -2.707   5.509   2.852  1.00  0.00           H  
HETATM  142  H85 UNL     1      -5.300   6.037   4.423  1.00  0.00           H  
HETATM  143  H86 UNL     1      -4.486   4.476   4.269  1.00  0.00           H  
HETATM  144  H87 UNL     1      -3.309   6.974   5.620  1.00  0.00           H  
HETATM  145  H88 UNL     1      -3.923   5.421   6.349  1.00  0.00           H  
HETATM  146  H89 UNL     1      -1.424   5.921   4.788  1.00  0.00           H  
HETATM  147  H90 UNL     1      -1.661   4.811   6.240  1.00  0.00           H  
HETATM  148  H91 UNL     1      -2.257   4.312   4.635  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   95   96
CONECT   21   22   97   98
CONECT   22   23   99  100
CONECT   23   24  101  102
CONECT   24   25   25   26
CONECT   26   27  103
CONECT   27   28   41  104
CONECT   28   29  105  106
CONECT   29   30
CONECT   30   31   39  107
CONECT   31   32
CONECT   32   33   35  108
CONECT   33   34  109  110
CONECT   34  111
CONECT   35   36   37  112
CONECT   36  113
CONECT   37   38   39  114
CONECT   38  115
CONECT   39   40  116
CONECT   40  117
CONECT   41   42   43  118
CONECT   42  119
CONECT   43   44   44  120
CONECT   44   45  121
CONECT   45   46  122  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50   51  132  133
CONECT   51   52  134  135
CONECT   52   53  136  137
CONECT   53   54  138  139
CONECT   54   55  140  141
CONECT   55   56  142  143
CONECT   56   57  144  145
CONECT   57  146  147  148
END
Download

SMILES for HMDB0004975 (GlcCer(d18:1/24:1))

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Download

INCHI for HMDB0004975 (GlcCer(d18:1/24:1))

InChI=1S/C48H91NO8/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(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-O-beta-D-Glucopyranosyl-N-(nervonoyl)sphingosineChEBI
beta-D-Glucosyl-N-(15Z-tetracosenoyl)-sphing-4E-enineChEBI
beta-GlcCer (C24:1)ChEBI
C24:1 beta-D-Glucosyl ceramideChEBI
C24:1 beta-GlcCerChEBI
C24:1 GlcCerChEBI
C24:1-beta-Glucosyl ceramideChEBI
D-Glucosyl-beta-1,1' N-(15Z-tetracosenoyl)-D-erythro-sphingosineChEBI
GlcCer(D18:1/24:1(15Z))ChEBI
Glucosyl(beta) ceramide (D18:1/24:1(15Z))ChEBI
N-(15Z-Tetracosenoyl)-1-beta-glucosyl-sphing-4-eneChEBI
N-(15Z-Tetracosenoyl)-1-beta-glucosyl-sphing-4-enineChEBI
N-Nervonoyl-beta-D-glucosylsphingosineChEBI
N-Nervonoyl-beta-glucosylsphingosineChEBI
N-NervonoylglucosylsphingosineChEBI
N-Nervonyl-beta-D-glucosylsphingosineChEBI
N-Nervonyl-beta-glucosylsphingosineChEBI
N-NervonylglucosylsphingosineChEBI
1-O-b-D-Glucopyranosyl-N-(nervonoyl)sphingosineGenerator
1-O-Β-D-glucopyranosyl-N-(nervonoyl)sphingosineGenerator
b-D-Glucosyl-N-(15Z-tetracosenoyl)-sphing-4E-enineGenerator
Β-D-glucosyl-N-(15Z-tetracosenoyl)-sphing-4E-enineGenerator
b-GlcCer (C24:1)Generator
Β-glccer (C24:1)Generator
C24:1 b-D-Glucosyl ceramideGenerator
C24:1 Β-D-glucosyl ceramideGenerator
C24:1 b-GlcCerGenerator
C24:1 Β-glccerGenerator
C24:1-b-Glucosyl ceramideGenerator
C24:1-Β-glucosyl ceramideGenerator
D-Glucosyl-b-1,1' N-(15Z-tetracosenoyl)-D-erythro-sphingosineGenerator
D-Glucosyl-β-1,1' N-(15Z-tetracosenoyl)-D-erythro-sphingosineGenerator
Glucosyl(b) ceramide (D18:1/24:1(15Z))Generator
Glucosyl(β) ceramide (D18:1/24:1(15Z))Generator
N-(15Z-Tetracosenoyl)-1-b-glucosyl-sphing-4-eneGenerator
N-(15Z-Tetracosenoyl)-1-β-glucosyl-sphing-4-eneGenerator
N-(15Z-Tetracosenoyl)-1-b-glucosyl-sphing-4-enineGenerator
N-(15Z-Tetracosenoyl)-1-β-glucosyl-sphing-4-enineGenerator
N-Nervonoyl-b-D-glucosylsphingosineGenerator
N-Nervonoyl-β-D-glucosylsphingosineGenerator
N-Nervonoyl-b-glucosylsphingosineGenerator
N-Nervonoyl-β-glucosylsphingosineGenerator
N-Nervonyl-b-D-glucosylsphingosineGenerator
N-Nervonyl-β-D-glucosylsphingosineGenerator
N-Nervonyl-b-glucosylsphingosineGenerator
N-Nervonyl-β-glucosylsphingosineGenerator
b-D-Glucosyl-N-(nervonoyl)sphingosineHMDB
Β-D-glucosyl-N-(nervonoyl)sphingosineHMDB
1-O-b-D-Glucopyranosyl-ceramideHMDB
1-O-beta-delta-Glucopyranosyl-ceramideHMDB
Ganglioside GL1aHMDB
Gaucher cerebrosideHMDB
GLC-beta1->1'cerHMDB
GLC-beta1->1'cer(D18:1/24:1HMDB
GlcCeramideHMDB
GlucocerebrosideHMDB
GlucosylceramideHMDB
Chemical FormulaC48H91NO8
Average Molecular Weight810.238
Monoisotopic Molecular Weight809.674468893
IUPAC Name(15Z)-N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
Traditional Name(15Z)-N-[(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C48H91NO8/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(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1
InChI KeyWBOZIXHPUPAOIA-JZZPSRGZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosyl-N-acylsphingosines
Alternative Parents
Substituents
  • Glycosyl-n-acylsphingosine
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • Fatty acyl
  • Monosaccharide
  • N-acyl-amine
  • Oxane
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0Not Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00024 g/LALOGPS
logP9.12ALOGPS
logP12.29ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.71 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity236.11 m³·mol⁻¹ChemAxon
Polarizability103.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+294.07130932474
DeepCCS[M-H]-292.41830932474
DeepCCS[M-2H]-326.45430932474
DeepCCS[M+Na]+300.22830932474
AllCCS[M+H]+301.232859911
AllCCS[M+H-H2O]+301.232859911
AllCCS[M+NH4]+301.132859911
AllCCS[M+Na]+301.132859911
AllCCS[M-H]-286.832859911
AllCCS[M+Na-2H]-292.232859911
AllCCS[M+HCOO]-298.332859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](/C=C/CCCCCCCCCCCCC)O[Si](C)(C)C6065.7Semi standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](/C=C/CCCCCCCCCCCCC)O[Si](C)(C)C5405.6Standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](/C=C/CCCCCCCCCCCCC)O[Si](C)(C)C7221.6Standard polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #2CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC5979.0Semi standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #2CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC5515.1Standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #2CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC7339.9Standard polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #3CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC5984.2Semi standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #3CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC5533.4Standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #3CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC7239.6Standard polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #4CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC5980.4Semi standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #4CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC5521.4Standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #4CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC7244.6Standard polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #5CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC5968.5Semi standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #5CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC5528.9Standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #5CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC7270.7Standard polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #6CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC)[Si](C)(C)C5937.2Semi standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #6CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC)[Si](C)(C)C5491.5Standard non polar33892256
GlcCer(d18:1/24:1(15Z)),1TMS,isomer #6CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC)[Si](C)(C)C7329.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 10V, Positive-QTOFsplash10-01ox-0102305930-ee1d5a4cd66ba5a9bb042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 20V, Positive-QTOFsplash10-001l-0223309400-ea1c0d9959363b4ffca62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 40V, Positive-QTOFsplash10-00ed-1498206700-1c79a2c1fc53b1b4f2d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 10V, Negative-QTOFsplash10-0a4i-2400106590-abce0af2b0cec9640d002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 20V, Negative-QTOFsplash10-03ml-6916268410-900aa3aa1b25d15ffa862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 40V, Negative-QTOFsplash10-01ox-9414001000-ef9e5f3dfac2764f24572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 10V, Negative-QTOFsplash10-0a4i-0000000090-f50e2b4ec00e9f49c1fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 20V, Negative-QTOFsplash10-0a4i-7210104790-bdf0c08b1ba9b4e32f672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 40V, Negative-QTOFsplash10-0a4i-9415320000-a289b61abf581d8881ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 10V, Positive-QTOFsplash10-03di-2002009560-655411d55f2feb31a3de2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 20V, Positive-QTOFsplash10-01q9-2100009310-662ca4397c6119825e932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/24:1) 40V, Positive-QTOFsplash10-0006-9500004000-9ff06df0fe9afa39b9ea2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue Locations
  • Bone Marrow
  • Brain
  • Liver
  • Neuron
  • Spleen
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023562
KNApSAcK IDNot Available
Chemspider ID16744960
KEGG Compound IDC01190
BioCyc IDGLUCOSYL_CERAMIDE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7228
PubChem Compound20057357
PDB IDNot Available
ChEBI ID76302
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hara A, Kitazawa N, Taketomi T: Abnormalities of glycosphingolipids in mucopolysaccharidosis type III B. J Lipid Res. 1984 Feb;25(2):175-84. [PubMed:6423755 ]
  2. Beutler E: Gaucher disease. Blood Rev. 1988 Mar;2(1):59-70. [PubMed:3289655 ]
  3. Kaye EM, Ullman MD, Wilson ER, Barranger JA: Type 2 and type 3 Gaucher disease: a morphological and biochemical study. Ann Neurol. 1986 Aug;20(2):223-30. [PubMed:3752966 ]
  4. Conradi NG, Kalimo H, Sourander P: Reactions of vessel walls and brain parenchyma to the accumulation of Gaucher cells in the Norrbottnian type (type III) of Gaucher disease. Acta Neuropathol. 1988;75(4):385-90. [PubMed:3364161 ]
  5. Smith RL, Hutchins GM, Sack GH Jr, Ridolfi RL: Unusual cardiac, renal and pulmonary involvement in Gaucher's disease. Intersitial glucocerebroside accumulation, pulmonary hypertension and fatal bone marrow embolization. Am J Med. 1978 Aug;65(2):352-60. [PubMed:686020 ]
  6. Ohashi T: [Gene therapy for Gaucher disease]. Nihon Rinsho. 1995 Dec;53(12):3089-94. [PubMed:8577064 ]
  7. Nishimura RN, Barranger JA: Neurologic complications of Gaucher's disease, type 3. Arch Neurol. 1980 Feb;37(2):92-3. [PubMed:6766716 ]
  8. Eto Y, Ida H: [Molecular studies of Gaucher disease]. Rinsho Byori. 1996 Apr;44(4):327-34. [PubMed:8847814 ]
  9. Naito M, Takahashi K, Hojo H: An ultrastructural and experimental study on the development of tubular structures in the lysosomes of Gaucher cells. Lab Invest. 1988 May;58(5):590-8. [PubMed:3367638 ]
  10. Mariani G, Filocamo M, Giona F, Villa G, Amendola A, Erba P, Buffoni F, Copello F, Pierini A, Minichilli F, Gatti R, Brady RO: Severity of bone marrow involvement in patients with Gaucher's disease evaluated by scintigraphy with 99mTc-sestamibi. J Nucl Med. 2003 Aug;44(8):1253-62. [PubMed:12902415 ]
  11. Soffer D, Yamanaka T, Wenger DA, Suzuki K, Suzuki K: Central nervous system involvement in adult-onset Gaucher's disease. Acta Neuropathol. 1980;49(1):1-6. [PubMed:7355669 ]
  12. Ohashi T: [Gaucher disease]. Nihon Rinsho. 1995 Dec;53(12):2943-6. [PubMed:8577040 ]
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Only showing the first 10 proteins. There are 62 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Galactocerebrosidase
General function:
Involved in galactosylceramidase activity
Specific function:
Hydrolyzes the galactose ester bonds of galactosylceramide, galactosylsphingosine, lactosylceramide, and monogalactosyldiglyceride. Enzyme with very low activity responsible for the lysosomal catabolism of galactosylceramide, a major lipid in myelin, kidney and epithelial cells of small intestine and colon.
Gene Name:
GALC
Uniprot ID:
P54803
Molecular weight:
77062.86
Enzyme Details
2. Lactase-phlorizin hydrolase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
LPH splits lactose in the small intestine.
Gene Name:
LCT
Uniprot ID:
P09848
Molecular weight:
218584.77
Enzyme Details
3. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
4. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
5. Sphingomyelin phosphodiesterase
General function:
Involved in hydrolase activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:
SMPD1
Uniprot ID:
P17405
Molecular weight:
69935.53
Enzyme Details
6. Beta-galactosidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Cleaves beta-linked terminal galactosyl residues from gangliosides, glycoproteins, and glycosaminoglycans. Isoform 2 has no beta-galactosidase catalytic activity, but plays functional roles in the formation of extracellular elastic fibers (elastogenesis) and in the development of connective tissue. Seems to be identical to the elastin-binding protein (EBP), a major component of the non-integrin cell surface receptor expressed on fibroblasts, smooth muscle cells, chondroblasts, leukocytes, and certain cancer cell types. In elastin producing cells, associates with tropoelastin intracellularly and functions as a recycling molecular chaperone which facilitates the secretions of tropoelastin and its assembly into elastic fibers.
Gene Name:
GLB1
Uniprot ID:
P16278
Molecular weight:
Not Available
Enzyme Details
7. Ceramide glucosyltransferase
General function:
Cell wall/membrane/envelope biogenesis
Specific function:
Catalyzes the first glycosylation step in glycosphingolipid biosynthesis, the transfer of glucose to ceramide. May also serve as a "flippase".
Gene Name:
UGCG
Uniprot ID:
Q16739
Molecular weight:
44853.255
Enzyme Details
8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGH
Uniprot ID:
Q14442
Molecular weight:
21080.415

Only showing the first 10 proteins. There are 62 proteins in total.

Show all enzymes and transporters