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Showing metabocard for GlcCer(d18:1/16:0) (HMDB0004971)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (64) Show 64 proteinsXML
enzymes (64) Show 64 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:24 UTC
HMDB IDHMDB0004971
Secondary Accession Numbers
  • HMDB04971
Metabolite Identification
Common NameGlcCer(d18:1/16:0)
DescriptionGlcCer(d18:1/16:0) 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 HMDB0004971 (GlcCer(d18:1/16:0))


  Mrv0541 02231220182D          

 49 49  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
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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
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 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004971 (GlcCer(d18:1/16:0))

HMDB0004971
     RDKit          3D
GlcCer(d18:1/16:0)
126126  0  0  0  0  0  0  0  0999 V2000
    8.1679    9.5342    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    9.1797   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506    7.6778   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971    7.1542   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    7.5503   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    7.0513   -1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    5.5750   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    5.2505   -3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    3.7460   -3.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465    3.4614   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5413    1.4499   -5.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6530    0.7441    0.4052 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7915   -0.8532    1.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8830    1.4582    0.8148 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7171    5.2055   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    4.9881   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004971 (GlcCer(d18:1/16:0))


  Mrv0541 02231220182D          

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M  END
> <DATABASE_ID>
HMDB0004971

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=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

> <INCHI_IDENTIFIER>
InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1

> <INCHI_KEY>
VJLLLMIZEJJZTE-NNTBDIJYSA-N

> <FORMULA>
C40H77NO8

> <MOLECULAR_WEIGHT>
700.0413

> <EXACT_MASS>
699.564918445

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
88.43571299595693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]hexadecanamide

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
9.094519498

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374330051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454894

> <JCHEM_PKA_STRONGEST_BASIC>
0.01939833913543909

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
198.18900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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]hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004971 (GlcCer(d18:1/16:0))

HMDB0004971
     RDKit          3D
GlcCer(d18:1/16:0)
126126  0  0  0  0  0  0  0  0999 V2000
    8.1679    9.5342    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9628   10.5422    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5480    9.6283   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9707    7.2325    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915    7.3886   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    7.5711   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    6.0330   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    8.6606   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    7.1456    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    7.4908   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    7.3990   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    5.2055   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    4.9881   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7566   -4.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    5.5640   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    3.3055   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    3.2825   -3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    3.8927   -4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    3.9074   -5.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.4488   -3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.6877   -4.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    0.3190   -5.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    1.6969   -6.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    2.8787   -5.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    1.2681   -6.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    0.1452   -3.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    3.0902   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    2.0056   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -0.1412   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    3.1537   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    1.7413   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    0.2308   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.2280   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.2991   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -2.7319    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -3.3965    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -2.6997    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.9342    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -2.6156    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.5061   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513    1.3484    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.8015    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    2.3022   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    0.9612    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    2.7155    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630    2.5577    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    0.5646    3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    0.3562    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8982   -0.0622    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.2681    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -1.7648    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052   -1.6755    3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307   -3.7029    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3944   -2.5410    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -2.8301    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -1.8908   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -3.9607   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701   -3.8901   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -5.3643    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -5.4365   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1655   -6.2762   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818   -6.3964   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -8.5158   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -7.8263   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7271   -8.0025    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280   -7.1249    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406  -10.1238    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -9.2947    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892  -10.5290    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -8.8182    3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9223   -8.5772    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8471  -10.3518    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2729   -9.2869    4.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -9.2154    4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981  -10.7933    4.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0004971 (GlcCer(d18:1/16:0))

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  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      44.711 -12.324   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.728 -10.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.071  -9.936   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.395 -10.722   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.373 -12.812   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.373 -14.352   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.039 -12.042   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.039 -15.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.706 -12.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.706 -14.352   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.039 -16.662   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.372 -12.042   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.038 -12.812   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.372 -15.122   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.707 -15.122   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      40.738  -9.968   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      42.062 -10.753   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
CONECT    1    2   35                                                       
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   31                                                       
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   32                                                       
CONECT   31   18                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   46                                                       
CONECT   35   36   37    1                                                  
CONECT   36   35   38   45                                                  
CONECT   37   35   39                                                       
CONECT   38   36   40   41                                                  
CONECT   39   37   40   42                                                  
CONECT   40   38   39   44                                                  
CONECT   41   38                                                            
CONECT   42   39   43                                                       
CONECT   43   42                                                            
CONECT   44   40                                                            
CONECT   45   36                                                            
CONECT   46   34   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END
Download

3D PDB for HMDB0004971 (GlcCer(d18:1/16:0))

COMPND    HMDB0004971
HETATM    1  C1  UNL     1       8.168   9.534   0.983  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.161   9.180  -0.090  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.151   7.678  -0.220  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.197   7.154  -1.253  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.796   7.550  -0.940  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.792   7.051  -1.947  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.738   5.575  -2.102  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.678   5.250  -3.165  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.588   3.746  -3.354  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.547   3.461  -4.419  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.511   1.950  -4.569  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.541   1.450  -5.576  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.888   1.784  -5.334  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.407   1.216  -4.051  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.880   2.017  -3.116  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.408   1.547  -1.836  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.553   0.198  -1.699  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.541   2.083  -0.636  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.271   1.310  -0.679  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.487   1.507   0.474  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.653   0.744   0.405  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.453  -0.340   1.318  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.395  -1.294   0.899  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.123  -2.665   1.424  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.852  -3.044   0.944  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.792  -0.853   1.220  1.00  0.00           C  
HETATM   27  O5  UNL     1       4.688  -1.765   0.624  1.00  0.00           O  
HETATM   28  C23 UNL     1       4.087   0.529   0.715  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.078   1.123   1.509  1.00  0.00           O  
HETATM   30  C24 UNL     1       2.883   1.458   0.815  1.00  0.00           C  
HETATM   31  O7  UNL     1       3.115   2.552   0.010  1.00  0.00           O  
HETATM   32  N1  UNL     1      -2.344   1.757   0.529  1.00  0.00           N  
HETATM   33  C25 UNL     1      -3.514   2.460   0.895  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.873   3.413   0.112  1.00  0.00           O  
HETATM   35  C26 UNL     1      -4.312   2.153   2.094  1.00  0.00           C  
HETATM   36  C27 UNL     1      -4.354   0.729   2.461  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.890  -0.247   1.447  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.810  -1.651   2.042  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.296  -2.747   1.165  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.517  -2.806  -0.105  1.00  0.00           C  
HETATM   41  C32 UNL     1      -4.935  -3.978  -0.987  1.00  0.00           C  
HETATM   42  C33 UNL     1      -4.695  -5.286  -0.262  1.00  0.00           C  
HETATM   43  C34 UNL     1      -5.126  -6.407  -1.179  1.00  0.00           C  
HETATM   44  C35 UNL     1      -4.882  -7.758  -0.522  1.00  0.00           C  
HETATM   45  C36 UNL     1      -5.621  -7.934   0.762  1.00  0.00           C  
HETATM   46  C37 UNL     1      -5.286  -9.285   1.368  1.00  0.00           C  
HETATM   47  C38 UNL     1      -5.983  -9.510   2.673  1.00  0.00           C  
HETATM   48  C39 UNL     1      -7.474  -9.476   2.615  1.00  0.00           C  
HETATM   49  C40 UNL     1      -7.997  -9.715   4.040  1.00  0.00           C  
HETATM   50  H1  UNL     1       7.963  10.542   1.417  1.00  0.00           H  
HETATM   51  H2  UNL     1       9.225   9.484   0.612  1.00  0.00           H  
HETATM   52  H3  UNL     1       8.037   8.817   1.812  1.00  0.00           H  
HETATM   53  H4  UNL     1       6.205   9.607   0.200  1.00  0.00           H  
HETATM   54  H5  UNL     1       7.548   9.628  -1.035  1.00  0.00           H  
HETATM   55  H6  UNL     1       6.971   7.232   0.775  1.00  0.00           H  
HETATM   56  H7  UNL     1       8.191   7.389  -0.516  1.00  0.00           H  
HETATM   57  H8  UNL     1       6.498   7.571  -2.242  1.00  0.00           H  
HETATM   58  H9  UNL     1       6.330   6.033  -1.248  1.00  0.00           H  
HETATM   59  H10 UNL     1       4.756   8.661  -1.001  1.00  0.00           H  
HETATM   60  H11 UNL     1       4.520   7.146   0.050  1.00  0.00           H  
HETATM   61  H12 UNL     1       3.980   7.491  -2.956  1.00  0.00           H  
HETATM   62  H13 UNL     1       2.756   7.399  -1.669  1.00  0.00           H  
HETATM   63  H14 UNL     1       4.717   5.205  -2.512  1.00  0.00           H  
HETATM   64  H15 UNL     1       3.488   4.988  -1.220  1.00  0.00           H  
HETATM   65  H16 UNL     1       2.866   5.757  -4.114  1.00  0.00           H  
HETATM   66  H17 UNL     1       1.668   5.564  -2.807  1.00  0.00           H  
HETATM   67  H18 UNL     1       2.141   3.305  -2.409  1.00  0.00           H  
HETATM   68  H19 UNL     1       3.559   3.283  -3.577  1.00  0.00           H  
HETATM   69  H20 UNL     1       0.585   3.893  -4.096  1.00  0.00           H  
HETATM   70  H21 UNL     1       1.814   3.907  -5.389  1.00  0.00           H  
HETATM   71  H22 UNL     1       1.442   1.449  -3.603  1.00  0.00           H  
HETATM   72  H23 UNL     1       2.538   1.688  -4.961  1.00  0.00           H  
HETATM   73  H24 UNL     1       0.610   0.319  -5.543  1.00  0.00           H  
HETATM   74  H25 UNL     1       0.838   1.697  -6.617  1.00  0.00           H  
HETATM   75  H26 UNL     1      -1.086   2.879  -5.381  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.490   1.268  -6.146  1.00  0.00           H  
HETATM   77  H28 UNL     1      -1.385   0.145  -3.907  1.00  0.00           H  
HETATM   78  H29 UNL     1      -1.876   3.090  -3.311  1.00  0.00           H  
HETATM   79  H30 UNL     1      -3.420   2.006  -1.643  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.442  -0.141  -2.040  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.467   3.154  -0.775  1.00  0.00           H  
HETATM   82  H33 UNL     1       0.344   1.741  -1.514  1.00  0.00           H  
HETATM   83  H34 UNL     1      -0.462   0.231  -0.846  1.00  0.00           H  
HETATM   84  H35 UNL     1       1.743   0.228  -0.567  1.00  0.00           H  
HETATM   85  H36 UNL     1       2.326  -1.299  -0.229  1.00  0.00           H  
HETATM   86  H37 UNL     1       2.108  -2.732   2.515  1.00  0.00           H  
HETATM   87  H38 UNL     1       2.861  -3.397   1.056  1.00  0.00           H  
HETATM   88  H39 UNL     1       0.144  -2.700   1.548  1.00  0.00           H  
HETATM   89  H40 UNL     1       3.995  -0.934   2.315  1.00  0.00           H  
HETATM   90  H41 UNL     1       4.702  -2.616   1.131  1.00  0.00           H  
HETATM   91  H42 UNL     1       4.431   0.506  -0.323  1.00  0.00           H  
HETATM   92  H43 UNL     1       5.851   1.348   0.956  1.00  0.00           H  
HETATM   93  H44 UNL     1       2.818   1.801   1.874  1.00  0.00           H  
HETATM   94  H45 UNL     1       3.611   2.302  -0.809  1.00  0.00           H  
HETATM   95  H46 UNL     1      -2.039   0.961   1.118  1.00  0.00           H  
HETATM   96  H47 UNL     1      -3.818   2.716   2.937  1.00  0.00           H  
HETATM   97  H48 UNL     1      -5.363   2.558   1.995  1.00  0.00           H  
HETATM   98  H49 UNL     1      -4.959   0.565   3.390  1.00  0.00           H  
HETATM   99  H50 UNL     1      -3.328   0.356   2.732  1.00  0.00           H  
HETATM  100  H51 UNL     1      -5.898  -0.062   1.095  1.00  0.00           H  
HETATM  101  H52 UNL     1      -4.218  -0.268   0.542  1.00  0.00           H  
HETATM  102  H53 UNL     1      -3.705  -1.765   2.287  1.00  0.00           H  
HETATM  103  H54 UNL     1      -5.305  -1.676   3.048  1.00  0.00           H  
HETATM  104  H55 UNL     1      -5.331  -3.703   1.736  1.00  0.00           H  
HETATM  105  H56 UNL     1      -6.394  -2.541   0.955  1.00  0.00           H  
HETATM  106  H57 UNL     1      -3.426  -2.830   0.047  1.00  0.00           H  
HETATM  107  H58 UNL     1      -4.748  -1.891  -0.691  1.00  0.00           H  
HETATM  108  H59 UNL     1      -4.273  -3.961  -1.869  1.00  0.00           H  
HETATM  109  H60 UNL     1      -5.970  -3.890  -1.322  1.00  0.00           H  
HETATM  110  H61 UNL     1      -5.283  -5.364   0.657  1.00  0.00           H  
HETATM  111  H62 UNL     1      -3.624  -5.437  -0.031  1.00  0.00           H  
HETATM  112  H63 UNL     1      -6.166  -6.276  -1.524  1.00  0.00           H  
HETATM  113  H64 UNL     1      -4.482  -6.396  -2.082  1.00  0.00           H  
HETATM  114  H65 UNL     1      -5.136  -8.516  -1.276  1.00  0.00           H  
HETATM  115  H66 UNL     1      -3.793  -7.826  -0.343  1.00  0.00           H  
HETATM  116  H67 UNL     1      -6.727  -8.002   0.509  1.00  0.00           H  
HETATM  117  H68 UNL     1      -5.528  -7.125   1.486  1.00  0.00           H  
HETATM  118  H69 UNL     1      -5.441 -10.124   0.669  1.00  0.00           H  
HETATM  119  H70 UNL     1      -4.181  -9.295   1.607  1.00  0.00           H  
HETATM  120  H71 UNL     1      -5.689 -10.529   3.045  1.00  0.00           H  
HETATM  121  H72 UNL     1      -5.588  -8.818   3.456  1.00  0.00           H  
HETATM  122  H73 UNL     1      -7.922  -8.577   2.196  1.00  0.00           H  
HETATM  123  H74 UNL     1      -7.847 -10.352   2.013  1.00  0.00           H  
HETATM  124  H75 UNL     1      -7.273  -9.287   4.783  1.00  0.00           H  
HETATM  125  H76 UNL     1      -8.957  -9.215   4.188  1.00  0.00           H  
HETATM  126  H77 UNL     1      -8.098 -10.793   4.262  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   15   77
CONECT   15   16   78
CONECT   16   17   18   79
CONECT   17   80
CONECT   18   19   32   81
CONECT   19   20   82   83
CONECT   20   21
CONECT   21   22   30   84
CONECT   22   23
CONECT   23   24   26   85
CONECT   24   25   86   87
CONECT   25   88
CONECT   26   27   28   89
CONECT   27   90
CONECT   28   29   30   91
CONECT   29   92
CONECT   30   31   93
CONECT   31   94
CONECT   32   33   95
CONECT   33   34   34   35
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49  124  125  126
END
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SMILES for HMDB0004971 (GlcCer(d18:1/16:0))

CCCCCCCCCCCCCCCC(=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
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INCHI for HMDB0004971 (GlcCer(d18:1/16:0))

InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-D-Glucosyl-N-hexadecanoylsphing-4E-enineChEBI
beta-D-Glucosyl-N-palmitoylsphinganineChEBI
GlcCer(D18:1/16:0)ChEBI
N-(Hexadecanoyl)-1-beta-glucosyl-sphing-4-enineChEBI
b-D-Glucosyl-N-hexadecanoylsphing-4E-enineGenerator
Β-D-glucosyl-N-hexadecanoylsphing-4E-enineGenerator
b-D-Glucosyl-N-palmitoylsphinganineGenerator
Β-D-glucosyl-N-palmitoylsphinganineGenerator
N-(Hexadecanoyl)-1-b-glucosyl-sphing-4-enineGenerator
N-(Hexadecanoyl)-1-β-glucosyl-sphing-4-enineGenerator
b-D-Glucosyl-N-hexadecanoylsphingosineHMDB
Β-D-glucosyl-N-hexadecanoylsphingosineHMDB
1-O-b-D-Glucopyranosyl-ceramideHMDB
1-O-beta-delta-Glucopyranosyl-ceramideHMDB
Ganglioside GL1aHMDB
Gaucher cerebrosideHMDB
GLC-beta1->1'cerHMDB
GlcCeramideHMDB
GlucocerebrosideHMDB
GlucosylceramideHMDB
Chemical FormulaC40H77NO8
Average Molecular Weight700.0413
Monoisotopic Molecular Weight699.564918445
IUPAC NameN-[(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]hexadecanamide
Traditional NameN-[(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]hexadecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=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
InChI Identifier
InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1
InChI KeyVJLLLMIZEJJZTE-NNTBDIJYSA-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 effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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 Solubility0.0013 g/LALOGPS
logP7.7ALOGPS
logP9.09ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)0.019ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.71 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity198.19 m³·mol⁻¹ChemAxon
Polarizability88.44 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
DarkChem[M+H]+274.45731661259
DarkChem[M-H]-271.04431661259
DeepCCS[M+H]+267.84730932474
DeepCCS[M-H]-266.02330932474
DeepCCS[M-2H]-299.39630932474
DeepCCS[M+Na]+273.45330932474
AllCCS[M+H]+281.232859911
AllCCS[M+H-H2O]+281.032859911
AllCCS[M+NH4]+281.332859911
AllCCS[M+Na]+281.332859911
AllCCS[M-H]-269.832859911
AllCCS[M+Na-2H]-274.232859911
AllCCS[M+HCOO]-279.132859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
GlcCer(d18:1/16:0),1TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5127.4Semi standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4884.2Standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6615.2Standard polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5122.3Semi standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4886.7Standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6500.0Standard polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5117.0Semi standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4877.7Standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6490.3Standard polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC5119.6Semi standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC4882.5Standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC6536.7Standard polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5197.7Semi standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4780.5Standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6473.6Standard polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C5090.9Semi standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C4855.3Standard non polar33892256
GlcCer(d18:1/16:0),1TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C6592.5Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5100.9Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4716.2Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6219.5Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #10CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5093.4Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #10CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4717.1Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #10CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6086.6Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #11CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC5064.3Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #11CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC4766.7Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #11CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC6221.1Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #12CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C5033.7Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #12CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C4792.5Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #12CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C6238.9Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #13CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC5087.1Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #13CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC4729.2Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #13CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC6138.6Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #14CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C5001.8Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #14CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C4806.1Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #14CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C6271.0Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #15CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C5089.4Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #15CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C4709.1Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #15CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C6215.6Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5060.5Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4796.4Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6264.0Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5080.2Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4796.7Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6256.3Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC5055.6Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC4810.5Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC6298.0Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C5005.7Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C4794.9Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C6349.3Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5102.2Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4739.8Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6101.8Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #7CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5054.4Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #7CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4775.3Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #7CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6185.5Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #8CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC5048.1Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #8CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC4796.4Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #8CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC6175.1Standard polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #9CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C5023.7Semi standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #9CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C4811.2Standard non polar33892256
GlcCer(d18:1/16:0),2TMS,isomer #9CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C6245.6Standard polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5326.2Semi standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5019.5Standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6573.0Standard polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5299.4Semi standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5030.5Standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6471.5Standard polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5283.2Semi standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5022.3Standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6465.5Standard polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC5288.2Semi standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC5024.1Standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC6502.8Standard polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC5385.9Semi standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC4911.5Standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC6438.6Standard polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C5284.5Semi standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C4964.4Standard non polar33892256
GlcCer(d18:1/16:0),1TBDMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C6529.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - GlcCer(d18:1/16:0) GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qi-4710259000-de915798ee8c440169ff2017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 10V, Positive-QTOFsplash10-0gx0-0130359300-e9c5a5cdef2412266c172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 20V, Positive-QTOFsplash10-023c-0160394000-232c038a22cf94a4947f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 40V, Positive-QTOFsplash10-01x3-3590221000-868d81febe76f98cebb72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 10V, Negative-QTOFsplash10-0002-1300049000-42b410d97f315072a1c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 20V, Negative-QTOFsplash10-03yi-5860966000-eaed4e11cb5421c80d9b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 40V, Negative-QTOFsplash10-0006-9442010000-7a47c02ac22fed32706f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 10V, Negative-QTOFsplash10-0002-0000009000-2978eacc43b2095a745c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 20V, Negative-QTOFsplash10-0002-3100139000-c6d87f301eff13e5888d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 40V, Negative-QTOFsplash10-052k-8293300000-a386569d1b8551f01a572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 10V, Positive-QTOFsplash10-0udi-3100095800-caef332a980acf7e41872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 20V, Positive-QTOFsplash10-0fk9-2220193200-c8dd5cfe42a5062a250d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - GlcCer(d18:1/16:0) 40V, Positive-QTOFsplash10-000x-7191210000-3f1adb45d7f91a2684b52021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue Locations
  • Bone Marrow
  • Brain
  • Liver
  • Neuron
  • Spleen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
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 IDFDB023558
KNApSAcK IDNot Available
Chemspider ID16744956
KEGG Compound IDC01190
BioCyc IDGLUCOSYL_CERAMIDE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7224
PubChem Compound14035030
PDB IDNot Available
ChEBI ID84716
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 ]
  13. Starzl TE, Demetris AJ, Trucco M, Ricordi C, Ildstad S, Terasaki PI, Murase N, Kendall RS, Kocova M, Rudert WA, et al.: Chimerism after liver transplantation for type IV glycogen storage disease and type 1 Gaucher's disease. N Engl J Med. 1993 Mar 18;328(11):745-9. [PubMed:8437594 ]
  14. Pilz H, Heipertz R: [Differential diagnosis of congenital lipidoses by lipid analyses of body fluids, biopsy and autopsy tissue]. Fortschr Neurol Psychiatr Grenzgeb. 1975 Nov;43(11):602-17. [PubMed:53174 ]
  15. Nilsson O, Grabowski GA, Ludman MD, Desnick RJ, Svennerholm L: Glycosphingolipid studies of visceral tissues and brain from type 1 Gaucher disease variants. Clin Genet. 1985 May;27(5):443-50. [PubMed:3924448 ]
  16. Harzer K, Massenkeil G, Frohlich E: Concurrent increase of cholesterol, sphingomyelin and glucosylceramide in the spleen from non-neurologic Niemann-Pick type C patients but also patients possibly affected with other lipid trafficking disorders. FEBS Lett. 2003 Feb 27;537(1-3):177-81. [PubMed:12606053 ]
  17. Dawson G, Kruski AW, Scanu AM: Distribution of glycosphingolipids in the serum lipoproteins of normal human subjects and patients with hypo- and hyperlipidemias. J Lipid Res. 1976 Mar;17(2):125-31. [PubMed:178813 ]
  18. Adar T, Ben-Ami R, Elstein D, Zimran A, Berliner S, Yedgar S, Barshtein G: Aggregation of red blood cells in patients with Gaucher disease. Br J Haematol. 2006 Aug;134(4):432-7. Epub 2006 Jul 10. [PubMed:16827817 ]
  19. Dolen EG, Berdon WE, Ruzal-Shapiro C: "Cold bone scans" as a sign of hemorrhagic infarcts of the spine in Gaucher's disease. Pediatr Radiol. 1997 Jun;27(6):514-6. [PubMed:9174023 ]
  20. Daniels LB, Coyle PJ, Glew RH, Radin NS, Labow RS: Brain glucocerebrosidase in Gaucher's disease. Arch Neurol. 1982 Sep;39(9):550-6. [PubMed:6810854 ]
  21. Stirnemann J, Belmatoug N: [Adult Gaucher disease]. Rev Med Interne. 2001 Dec;22 Suppl 3:374s-383s. [PubMed:11794882 ]
  22. Erickson JS, Radin NS: N-hexyl-O-glucosyl sphingosine, an inhibitor of glucosyl ceramide -glucosidase. J Lipid Res. 1973 Mar;14(2):133-7. [PubMed:4698260 ]
  23. Deguchi H, Bouma BN, Middeldorp S, Lee YM, Griffin JH: Decreased plasma sensitivity to activated protein C by oral contraceptives is associated with decreases in plasma glucosylceramide. J Thromb Haemost. 2005 May;3(5):935-8. [PubMed:15869587 ]
  24. Shoenfeld Y, Gallant LA, Shaklai M, Livni E, Djaldetti M, Pinkhas J: Gaucher's disease: a disease with chronic stimulation of the immune system. Arch Pathol Lab Med. 1982 Aug;106(8):388-91. [PubMed:7049116 ]
  25. Ringden O, Groth CG, Erikson A, Granqvist S, Mansson JE, Sparrelid E: Ten years' experience of bone marrow transplantation for Gaucher disease. Transplantation. 1995 Mar 27;59(6):864-70. [PubMed:7701581 ]
  26. Nilsson O, Mansson JE, Hakansson G, Svennerholm L: The occurrence of psychosine and other glycolipids in spleen and liver from the three major types of Gaucher's disease. Biochim Biophys Acta. 1982 Sep 14;712(3):453-63. [PubMed:7126619 ]
  27. Dann K, Althaus C, Kersten A, vom Dahl S, Sundmacher R: [Uveitis masquerade syndrome in Gaucher disease. Causal treatment by alglucerase substitution therapy]. Klin Monbl Augenheilkd. 1998 Dec;213(6):358-61. [PubMed:10048015 ]
  28. Conradi NG, Sourander P, Nilsson O, Svennerholm L, Erikson A: Neuropathology of the Norrbottnian type of Gaucher disease. Morphological and biochemical studies. Acta Neuropathol. 1984;65(2):99-109. [PubMed:6524300 ]
  29. Beutler E: Gaucher disease: new molecular approaches to diagnosis and treatment. Science. 1992 May 8;256(5058):794-9. [PubMed:1589760 ]
  30. Owada M, Sakiyama T, Kitagawa T: Neuropathic Gaucher's disease with normal 4-methylumbelliferyl-beta-glucosidase activity in the liver. Pediatr Res. 1977 May;11(5):641-6. [PubMed:870871 ]
  31. Nilsson O, Svennerholm L: Accumulation of glucosylceramide and glucosylsphingosine (psychosine) in cerebrum and cerebellum in infantile and juvenile Gaucher disease. J Neurochem. 1982 Sep;39(3):709-18. [PubMed:7097276 ]
  32. Liu Y, Suzuki K, Reed JD, Grinberg A, Westphal H, Hoffmann A, Doring T, Sandhoff K, Proia RL: Mice with type 2 and 3 Gaucher disease point mutations generated by a single insertion mutagenesis procedure. Proc Natl Acad Sci U S A. 1998 Mar 3;95(5):2503-8. [PubMed:9482915 ]
  33. Poll LW, Maas M, Terk MR, Roca-Espiau M, Bembi B, Ciana G, Weinreb NJ: Response of Gaucher bone disease to enzyme replacement therapy. Br J Radiol. 2002;75 Suppl 1:A25-36. [PubMed:12036830 ]
  34. Campbell PE, Harris CM, Harris CM, Sirimanna T, Vellodi A: A model of neuronopathic Gaucher disease. J Inherit Metab Dis. 2003;26(7):629-39. [PubMed:14707511 ]
  35. Schaison G, Caubel I, Belmatoug N, Billette de Villemeur T, Saudubray JM: [French results of enzyme replacement therapy in Gaucher's disease]. Bull Acad Natl Med. 2002;186(5):851-61; discussion 861-3. [PubMed:12412377 ]
  36. Hollak CE, Boot RG, Poorthuis BJ, Aerts JM: [From gene to disease; Gaucher disease]. Ned Tijdschr Geneeskd. 2005 Sep 24;149(39):2163-6. [PubMed:16223076 ]

Only showing the first 10 proteins. There are 64 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 64 proteins in total.

Show all enzymes and transporters