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Showing metabocard for Glucosylsphingosine (HMDB0000596)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (42) Show 42 proteinsXML
enzymes (42) Show 42 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:04 UTC
HMDB IDHMDB0000596
Secondary Accession Numbers
  • HMDB00596
Metabolite Identification
Common NameGlucosylsphingosine
DescriptionGlucosylsphingosine, also known as glucopsychosine or GLCSPH, belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. Glucosylsphingosine is a very strong basic compound (based on its pKa).
Structure
Data?1582752142
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000596 (Glucosylsphingosine)

Glucosylsphingosine.mol
  Mrv1652305231918352D          

 32 32  0  0  0  0            999 V2000
    1.0717   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 22 30  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000596 (Glucosylsphingosine)

HMDB0000596
     RDKit          3D
Glucosylsphingosine
 79 79  0  0  0  0  0  0  0  0999 V2000
    7.7885    2.0008    3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    2.4504    2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.2608    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    0.7932    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636    0.4715    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    0.8458   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    0.5274   -2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.9494   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.1348   -3.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.5777   -3.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -3.0901   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.3476   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.4742   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.7603   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.0976   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.3876   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.0486   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -1.3557    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.4935   -0.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.7289    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -0.2632    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    0.2925    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.6240    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892    2.3693    1.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9804    2.9905    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    3.7988    1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8765    1.4809    1.9542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9309    2.3110    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4177    0.3960    1.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2279   -0.4263    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869   -0.3875    0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5317   -0.4369   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548    2.4691    4.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    0.8844    3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    2.3104    3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5986    3.5245    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8450    0.2156    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    0.5145    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2189    0.2492   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795    1.9211   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7860   -1.5813   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.2361   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -0.4839   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3307   -3.1827   -3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -2.7328   -4.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -3.0555   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -4.1893   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -1.2992   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -2.8405   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -2.1260   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -3.5646   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -1.7840   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.0560   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.5021    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.6923   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9859   -2.3748   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -3.3707    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317   -1.5501    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    0.0132    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522    0.2151    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    3.1203    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    2.1880    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781    3.5737    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    4.1247    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4006    1.1001    2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7765    1.8036    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823    0.8515    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1273   -1.3642    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3407   -1.4252    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5793    0.4951   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
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 31 22  1  0
  1 33  1  0
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  3 38  1  0
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  9 50  1  0
  9 51  1  0
 10 52  1  0
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 11 54  1  0
 11 55  1  0
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 20 67  1  0
 20 68  1  0
 22 69  1  0
 24 70  1  6
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  1
 32 79  1  0
M  END
Download

3D SDF for HMDB0000596 (Glucosylsphingosine)

Glucosylsphingosine.mol
  Mrv1652305231918352D          

 32 32  0  0  0  0            999 V2000
    1.0717   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 22 30  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000596

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21-,22+,23-,24?/m1/s1

> <INCHI_KEY>
HHJTWTPUPVQKNA-KEVGHMQTSA-N

> <FORMULA>
C24H47NO7

> <MOLECULAR_WEIGHT>
461.6325

> <EXACT_MASS>
461.335252863

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.152538794317195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.795744402999998

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.16092564682734

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20649866259466

> <JCHEM_PKA_STRONGEST_BASIC>
9.12180575925232

> <JCHEM_POLAR_SURFACE_AREA>
145.63000000000002

> <JCHEM_REFRACTIVITY>
124.3053

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucopsychosine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000596 (Glucosylsphingosine)

HMDB0000596
     RDKit          3D
Glucosylsphingosine
 79 79  0  0  0  0  0  0  0  0999 V2000
    7.7885    2.0008    3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    2.4504    2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.2608    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    0.7932    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636    0.4715    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    0.8458   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    0.5274   -2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.9494   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.1348   -3.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.5777   -3.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -3.0901   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.3476   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.4742   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.7603   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.0976   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.3876   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.0486   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -1.3557    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.4935   -0.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.7289    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -0.2632    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    0.2925    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.6240    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892    2.3693    1.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9804    2.9905    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    3.7988    1.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8765    1.4809    1.9542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9309    2.3110    2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4177    0.3960    1.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2279   -0.4263    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869   -0.3875    0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5317   -0.4369   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548    2.4691    4.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    0.8844    3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    2.3104    3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158    1.8638    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    3.5245    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501    2.6591    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    2.8424    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8450    0.2156    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    0.5145    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -0.6245    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    0.9541    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    0.2492   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795    1.9211   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    1.0550   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    0.8545   -3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.5813   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.2361   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -0.4839   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.8149   -4.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -3.1827   -3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -2.7328   -4.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -3.0555   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -4.1893   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -1.2992   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -2.8405   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -2.1260   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -3.5646   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -1.7840   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.0560   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.5021    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.6923   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -1.7069    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.3748   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -3.3707    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317   -1.5501    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    0.0132    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522    0.2151    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    3.1203    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    2.1880    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781    3.5737    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    4.1247    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4006    1.1001    2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7765    1.8036    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823    0.8515    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1273   -1.3642    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3407   -1.4252    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5793    0.4951   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 24 70  1  6
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  1
 32 79  1  0
M  END
Download

PDB for HMDB0000596 (Glucosylsphingosine)

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Glucosylsphingosine.mol                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  O   UNK     0       2.001  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.334  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.002  -7.700   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.002  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.334  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.667   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.668   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.668  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.002  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.001 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.667 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.667 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.001  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.334 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.001  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.667  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.668  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23   30    1                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   22                                                       
CONECT   31   29   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END
Download

3D PDB for HMDB0000596 (Glucosylsphingosine)

COMPND    HMDB0000596
HETATM    1  C1  UNL     1       7.788   2.001   3.782  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.328   2.450   2.437  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.255   2.261   1.356  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.931   0.793   1.341  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.864   0.472   0.302  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.313   0.846  -1.084  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.234   0.527  -2.067  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.908  -0.949  -2.059  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.816  -1.135  -3.110  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.438  -2.578  -3.184  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.917  -3.090  -1.889  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.688  -2.348  -1.405  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.564  -2.474  -2.425  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.637  -1.760  -1.971  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.755  -1.098  -0.848  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.003  -0.388  -0.434  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.730   0.049  -1.538  1.00  0.00           O  
HETATM   18  C17 UNL     1      -2.791  -1.356   0.413  1.00  0.00           C  
HETATM   19  N1  UNL     1      -3.121  -2.493  -0.428  1.00  0.00           N  
HETATM   20  C18 UNL     1      -4.013  -0.729   1.022  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.912  -0.263   0.096  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.996   0.293   0.771  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.076   1.624   0.369  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.889   2.369   1.223  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.980   2.991   2.270  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.062   3.799   1.591  1.00  0.00           O  
HETATM   27  C22 UNL     1      -7.876   1.481   1.954  1.00  0.00           C  
HETATM   28  O5  UNL     1      -8.931   2.311   2.373  1.00  0.00           O  
HETATM   29  C23 UNL     1      -8.418   0.396   1.080  1.00  0.00           C  
HETATM   30  O6  UNL     1      -9.228  -0.426   1.878  1.00  0.00           O  
HETATM   31  C24 UNL     1      -7.287  -0.387   0.452  1.00  0.00           C  
HETATM   32  O7  UNL     1      -7.532  -0.437  -0.920  1.00  0.00           O  
HETATM   33  H1  UNL     1       8.455   2.469   4.552  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.861   0.884   3.818  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.739   2.310   3.889  1.00  0.00           H  
HETATM   36  H4  UNL     1       9.216   1.864   2.138  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.599   3.525   2.427  1.00  0.00           H  
HETATM   38  H6  UNL     1       7.650   2.659   0.419  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.373   2.842   1.690  1.00  0.00           H  
HETATM   40  H8  UNL     1       7.845   0.216   1.061  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.525   0.514   2.319  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.698  -0.624   0.388  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.921   0.954   0.597  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.219   0.249  -1.341  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.579   1.921  -1.131  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.272   1.055  -1.824  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.551   0.855  -3.083  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.786  -1.581  -2.251  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.492  -1.236  -1.061  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.978  -0.484  -2.783  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.180  -0.815  -4.107  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.331  -3.183  -3.453  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.716  -2.733  -4.015  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.693  -3.056  -1.118  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.685  -4.189  -2.007  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.937  -1.299  -1.177  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.354  -2.841  -0.470  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.861  -2.126  -3.421  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.309  -3.565  -2.461  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.511  -1.784  -2.629  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.093  -1.056  -0.176  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.709   0.502   0.150  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.196  -0.692  -1.999  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.136  -1.707   1.227  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.986  -2.375  -0.968  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.022  -3.371   0.094  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.532  -1.550   1.592  1.00  0.00           H  
HETATM   68  H36 UNL     1      -3.699   0.013   1.768  1.00  0.00           H  
HETATM   69  H37 UNL     1      -5.852   0.215   1.878  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.430   3.120   0.641  1.00  0.00           H  
HETATM   71  H39 UNL     1      -5.386   2.188   2.751  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.578   3.574   3.010  1.00  0.00           H  
HETATM   73  H41 UNL     1      -4.382   4.125   2.254  1.00  0.00           H  
HETATM   74  H42 UNL     1      -7.401   1.100   2.874  1.00  0.00           H  
HETATM   75  H43 UNL     1      -9.777   1.804   2.448  1.00  0.00           H  
HETATM   76  H44 UNL     1      -9.082   0.851   0.316  1.00  0.00           H  
HETATM   77  H45 UNL     1      -9.127  -1.364   1.573  1.00  0.00           H  
HETATM   78  H46 UNL     1      -7.341  -1.425   0.863  1.00  0.00           H  
HETATM   79  H47 UNL     1      -7.579   0.495  -1.258  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   15   60
CONECT   15   16   61
CONECT   16   17   18   62
CONECT   17   63
CONECT   18   19   20   64
CONECT   19   65   66
CONECT   20   21   67   68
CONECT   21   22
CONECT   22   23   31   69
CONECT   23   24
CONECT   24   25   27   70
CONECT   25   26   71   72
CONECT   26   73
CONECT   27   28   29   74
CONECT   28   75
CONECT   29   30   31   76
CONECT   30   77
CONECT   31   32   78
CONECT   32   79
END
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SMILES for HMDB0000596 (Glucosylsphingosine)

CCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0000596 (Glucosylsphingosine)

InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21-,22+,23-,24?/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(R-(R*,s*-(e)))-beta-D-glucopyranoside 2-amino-3-hydroxy-4-octadecenylHMDB
(R-(R*,s*-(e)))-beta-delta-glucopyranoside 2-amino-3-hydroxy-4-octadecenylHMDB
D-Glucosyl-N-acylsphingosineHMDB
delta-Glucosyl-N-acylsphingosineHMDB
GlucopsychosineHMDB
Glucosyl psychosineHMDB
Glucosyl sphingosineHMDB
Sphingosyl beta-glucosideHMDB
GLCSPHHMDB
GlucosylsphingosineMeSH
Chemical FormulaC24H47NO7
Average Molecular Weight461.6325
Monoisotopic Molecular Weight461.335252863
IUPAC Name(3R,4S,5S,6R)-2-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Nameglucopsychosine
CAS Registry Number52050-17-6
SMILES
CCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21-,22+,23-,24?/m1/s1
InChI KeyHHJTWTPUPVQKNA-KEVGHMQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosphingolipids
Alternative Parents
Substituents
  • Glycosphingolipid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Polyol
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary alcohol
  • Primary amine
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.09 g/LALOGPS
logP3.16ALOGPS
logP2.8ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area145.63 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity124.31 m³·mol⁻¹ChemAxon
Polarizability55.15 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]+219.4531661259
DarkChem[M-H]-216.33331661259
AllCCS[M+H]+223.66932859911
AllCCS[M-H]-215.9432859911
DeepCCS[M+H]+215.99430932474
DeepCCS[M-H]-212.70230932474
DeepCCS[M-2H]-247.04530932474
DeepCCS[M+Na]+223.45930932474
AllCCS[M+H]+223.732859911
AllCCS[M+H-H2O]+221.932859911
AllCCS[M+NH4]+225.332859911
AllCCS[M+Na]+225.732859911
AllCCS[M-H]-215.932859911
AllCCS[M+Na-2H]-218.132859911
AllCCS[M+HCOO]-220.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlucosylsphingosineCCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3424.6Standard polar33892256
GlucosylsphingosineCCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3601.9Standard non polar33892256
GlucosylsphingosineCCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3696.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glucosylsphingosine,1TMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3634.7Semi standard non polar33892256
Glucosylsphingosine,1TMS,isomer #2CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3562.1Semi standard non polar33892256
Glucosylsphingosine,1TMS,isomer #3CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3547.6Semi standard non polar33892256
Glucosylsphingosine,1TMS,isomer #4CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3536.2Semi standard non polar33892256
Glucosylsphingosine,1TMS,isomer #5CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3569.0Semi standard non polar33892256
Glucosylsphingosine,1TMS,isomer #6CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[Si](C)(C)C3710.4Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3568.3Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #10CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3493.7Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #11CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3515.3Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #12CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N[Si](C)(C)C3623.8Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #13CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3518.4Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #14CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N[Si](C)(C)C3605.6Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #15CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3629.0Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #16CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3803.5Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3568.4Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3538.4Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3571.8Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[Si](C)(C)C3669.4Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #6CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3514.6Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #7CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3506.6Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #8CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3518.6Semi standard non polar33892256
Glucosylsphingosine,2TMS,isomer #9CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N[Si](C)(C)C3622.1Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3496.7Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #10CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3610.3Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #11CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3819.4Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #12CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3449.9Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #13CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3483.6Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #14CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N[Si](C)(C)C3556.0Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #15CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3472.1Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #16CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N[Si](C)(C)C3555.2Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #17CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3573.5Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #18CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3770.2Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #19CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3437.6Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3509.1Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #20CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N[Si](C)(C)C3536.6Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #21CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3566.0Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #22CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3758.5Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #23CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3562.5Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #24CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3742.2Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #25CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3773.3Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3514.9Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N[Si](C)(C)C3591.9Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3497.8Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #6CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3519.4Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #7CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N[Si](C)(C)C3594.8Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #8CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3520.7Semi standard non polar33892256
Glucosylsphingosine,3TMS,isomer #9CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N[Si](C)(C)C3582.7Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3471.9Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #10CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3562.1Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #11CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3770.1Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #12CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3557.6Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #13CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3758.7Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #14CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3780.6Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #15CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3442.1Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #16CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N[Si](C)(C)C3518.3Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #17CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3558.2Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #18CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3726.0Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #19CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3537.8Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3516.3Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #20CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3722.5Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #21CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3747.6Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #22CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3505.9Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #23CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3703.4Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #24CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3721.0Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #25CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3727.9Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N[Si](C)(C)C3545.4Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3498.3Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N[Si](C)(C)C3554.5Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #6CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3562.8Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #7CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3778.2Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #8CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3467.2Semi standard non polar33892256
Glucosylsphingosine,4TMS,isomer #9CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N[Si](C)(C)C3544.6Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3493.8Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #10CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3765.8Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #11CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3768.5Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #12CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3538.2Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #13CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3700.1Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #14CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3726.5Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #15CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3726.2Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #16CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3700.6Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N[Si](C)(C)C3532.5Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3570.8Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3745.1Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3549.0Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #6CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3745.6Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #7CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3764.7Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #8CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3528.8Semi standard non polar33892256
Glucosylsphingosine,5TMS,isomer #9CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3746.4Semi standard non polar33892256
Glucosylsphingosine,6TMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3561.6Semi standard non polar33892256
Glucosylsphingosine,6TMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3537.3Standard non polar33892256
Glucosylsphingosine,6TMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N[Si](C)(C)C3613.0Standard polar33892256
Glucosylsphingosine,6TMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3745.2Semi standard non polar33892256
Glucosylsphingosine,6TMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3622.3Standard non polar33892256
Glucosylsphingosine,6TMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)N([Si](C)(C)C)[Si](C)(C)C3762.7Standard polar33892256
Glucosylsphingosine,6TMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3774.2Semi standard non polar33892256
Glucosylsphingosine,6TMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3645.7Standard non polar33892256
Glucosylsphingosine,6TMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3802.3Standard polar33892256
Glucosylsphingosine,6TMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3772.5Semi standard non polar33892256
Glucosylsphingosine,6TMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3614.4Standard non polar33892256
Glucosylsphingosine,6TMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3763.1Standard polar33892256
Glucosylsphingosine,6TMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3759.0Semi standard non polar33892256
Glucosylsphingosine,6TMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3602.7Standard non polar33892256
Glucosylsphingosine,6TMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3691.1Standard polar33892256
Glucosylsphingosine,6TMS,isomer #6CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3725.8Semi standard non polar33892256
Glucosylsphingosine,6TMS,isomer #6CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3656.2Standard non polar33892256
Glucosylsphingosine,6TMS,isomer #6CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3851.2Standard polar33892256
Glucosylsphingosine,1TBDMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3850.3Semi standard non polar33892256
Glucosylsphingosine,1TBDMS,isomer #2CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3777.4Semi standard non polar33892256
Glucosylsphingosine,1TBDMS,isomer #3CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3748.2Semi standard non polar33892256
Glucosylsphingosine,1TBDMS,isomer #4CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3721.8Semi standard non polar33892256
Glucosylsphingosine,1TBDMS,isomer #5CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3757.6Semi standard non polar33892256
Glucosylsphingosine,1TBDMS,isomer #6CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[Si](C)(C)C(C)(C)C3937.0Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O4008.7Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #10CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3882.6Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #11CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3897.7Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #12CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)N[Si](C)(C)C(C)(C)C4008.7Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #13CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3902.7Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #14CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)N[Si](C)(C)C(C)(C)C3973.6Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #15CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4016.6Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #16CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4186.4Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3980.6Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3953.0Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3995.7Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[Si](C)(C)C(C)(C)C4104.9Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #6CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3926.3Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #7CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3907.6Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #8CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3936.6Semi standard non polar33892256
Glucosylsphingosine,2TBDMS,isomer #9CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N[Si](C)(C)C(C)(C)C4028.9Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #1CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4131.2Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #10CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4214.8Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #11CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4436.8Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #12CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4071.6Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #13CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4111.7Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #14CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)N[Si](C)(C)C(C)(C)C4147.4Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #15CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4094.3Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #16CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)N[Si](C)(C)C(C)(C)C4131.8Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #17CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4164.5Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #18CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4390.9Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #19CCCCCCCCCCCCC/C=C/C(O)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4066.0Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #2CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4117.5Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #20CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)N[Si](C)(C)C(C)(C)C4113.9Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #21CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4137.5Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #22CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4350.6Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #23CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4136.7Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #24CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4318.1Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #25CCCCCCCCCCCCC/C=C/C(O)C(COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4358.5Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #3CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4157.4Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #4CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(COC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)N[Si](C)(C)C(C)(C)C4218.4Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #5CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4090.5Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #6CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4113.3Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #7CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(COC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)N[Si](C)(C)C(C)(C)C4191.7Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #8CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4118.6Semi standard non polar33892256
Glucosylsphingosine,3TBDMS,isomer #9CCCCCCCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(COC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)N[Si](C)(C)C(C)(C)C4175.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (3 TMS) - 70eV, Positivesplash10-03dr-4645409000-1914c8b2a54800ed1c472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosylsphingosine GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosylsphingosine 10V, Positive-QTOFsplash10-03dl-2021900000-6a215943fcc3e19ba3432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosylsphingosine 20V, Positive-QTOFsplash10-01qc-4291300000-c06e85e40c404e5191e72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosylsphingosine 40V, Positive-QTOFsplash10-052f-9121000000-5666c794459e118608132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosylsphingosine 10V, Negative-QTOFsplash10-03di-0100900000-d4beddbc4284e83d3c8f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosylsphingosine 20V, Negative-QTOFsplash10-03di-5153900000-2613d0209831203275192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucosylsphingosine 40V, Negative-QTOFsplash10-0a4i-9210000000-785bd99ea12f001e37742021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • Adrenal Gland
  • Bone Marrow
  • Brain
  • Epidermis
  • Fibroblasts
  • Liver
  • Neuron
  • Spleen
  • Thyroid Gland
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022135
KNApSAcK IDNot Available
Chemspider ID17215974
KEGG Compound IDC03108
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5574
PubChem Compound22833534
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDGLUSIDE_HS
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceYamaguchi Y; Sasagasako N; Goto I; Kobayashi T The synthetic pathway for glucosylsphingosine in cultured fibroblasts. Journal of biochemistry (1994), 116(3), 704-10.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kaloterakis A, Filiotou A, Koskinas J, Raptis I, Zouboulis C, Michelakakis H, Hadziyannis S: Systemic AL amyloidosis in Gaucher disease. A case report and review of the literature. J Intern Med. 1999 Dec;246(6):587-90. [PubMed:10620102 ]
  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. Holleran WM, Ginns EI, Menon GK, Grundmann JU, Fartasch M, McKinney CE, Elias PM, Sidransky E: Consequences of beta-glucocerebrosidase deficiency in epidermis. Ultrastructure and permeability barrier alterations in Gaucher disease. J Clin Invest. 1994 Apr;93(4):1756-64. [PubMed:8163674 ]
  5. 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 ]
  6. 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 ]
  7. Alessandrini F, Pfister S, Kremmer E, Gerber JK, Ring J, Behrendt H: Alterations of glucosylceramide-beta-glucosidase levels in the skin of patients with psoriasis vulgaris. J Invest Dermatol. 2004 Dec;123(6):1030-6. [PubMed:15610510 ]
  8. Ohashi T: [Gene therapy for Gaucher disease]. Nihon Rinsho. 1995 Dec;53(12):3089-94. [PubMed:8577064 ]
  9. Nishimura RN, Barranger JA: Neurologic complications of Gaucher's disease, type 3. Arch Neurol. 1980 Feb;37(2):92-3. [PubMed:6766716 ]
  10. Eto Y, Ida H: [Molecular studies of Gaucher disease]. Rinsho Byori. 1996 Apr;44(4):327-34. [PubMed:8847814 ]
  11. 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 ]
  12. 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 ]
  13. 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 ]
  14. Deguchi H, Fernandez JA, Pabinger I, Heit JA, Griffin JH: Plasma glucosylceramide deficiency as potential risk factor for venous thrombosis and modulator of anticoagulant protein C pathway. Blood. 2001 Apr 1;97(7):1907-14. [PubMed:11264150 ]
  15. Ohashi T: [Gaucher disease]. Nihon Rinsho. 1995 Dec;53(12):2943-6. [PubMed:8577040 ]
  16. 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 ]
  17. Sillence DJ, Puri V, Marks DL, Butters TD, Dwek RA, Pagano RE, Platt FM: Glucosylceramide modulates membrane traffic along the endocytic pathway. J Lipid Res. 2002 Nov;43(11):1837-45. [PubMed:12401882 ]
  18. Saito M, Saito M, Cooper TB, Vadasz C: Ethanol-induced changes in the content of triglycerides, ceramides, and glucosylceramides in cultured neurons. Alcohol Clin Exp Res. 2005 Aug;29(8):1374-83. [PubMed:16131844 ]
  19. 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 ]
  20. 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 ]

Only showing the first 10 proteins. There are 42 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 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
2. 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
3. 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
4. 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
5. 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
Enzyme Details
6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P
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:
PIGP
Uniprot ID:
P57054
Molecular weight:
18089.055
Enzyme Details
7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C
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:
PIGC
Uniprot ID:
Q92535
Molecular weight:
33582.18
Enzyme Details
8. Ganglioside GM2 activator
General function:
Involved in sphingolipid activator protein activity
Specific function:
Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
Gene Name:
GM2A
Uniprot ID:
P17900
Molecular weight:
20838.1
Enzyme Details
9. Glucosylceramidase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GBA
Uniprot ID:
P04062
Molecular weight:
59715.745
Enzyme Details
10. T-cell surface glycoprotein CD1e, membrane-associated
General function:
Involved in immune response
Specific function:
T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
Gene Name:
CD1E
Uniprot ID:
P15812
Molecular weight:
43626.1

Only showing the first 10 proteins. There are 42 proteins in total.

Show all enzymes and transporters