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Showing metabocard for Galabiosylceramide (d18:1/16:0) (HMDB0004833)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (61) Show 61 proteinsXML
enzymes (61) Show 61 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:21 UTC
HMDB IDHMDB0004833
Secondary Accession Numbers
  • HMDB0004933
  • HMDB04833
  • HMDB04933
Metabolite Identification
Common NameGalabiosylceramide (d18:1/16:0)
DescriptionGalabiosylceramide is a non-acidic diglycosphingolipids, i.e. a sphingolipid with two or more carbohydrate moieties attached to a ceramide unit. It is a vital component of cellular membranes of most eukaryotic organisms and some bacteria. Its abundance relative to other lipids is usually low other than in epithelial and neuronal cells. Galabiosylceramide has also been found in small amounts in kidney and pancreas, for example. Galabiosylceramide is one of the lipids that accumulates in excessive amounts in Fabry's disease. It is the precursor of the gala series of oligoglycosylceramides. n animal tissues, biosynthesis involves addition of a second monosaccharides unit from the appropriate sugar nucleotide to a monoglycosylceramide, catalysed by a glycosyl transferase, in the lumen of the Golgi apparatus. Glycolipids are important components of the body's immune defense system, either in haptenic reactivity or in antibody-producing potency, i.e. as cellular immunogens or antigens. Certain glycolipids are involved in the antigenicity of blood group determinants, while others bind to specific toxins or bacteria. Some also function as receptors for cellular recognition, and they can be specific for particular tissues or tumours.
Structure
Data?1582752315
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004833 (Galabiosylceramide (d18:1/16:0))


  Mrv0541 02231219592D          

 60 61  0  0  1  0            999 V2000
    6.5594  -10.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5601  -10.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8389  -11.3771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8463   -9.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259  -10.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1341  -10.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2731  -11.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396  -12.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136  -11.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -9.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -8.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -9.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -8.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4207   -9.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995   -9.7325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7069   -8.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9865   -9.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9948   -8.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1337   -9.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002  -10.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -7.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349   -8.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8502   -8.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5649   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2785   -8.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927   -8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2804   -6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9959   -5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2827   -5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4215   -8.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285   -8.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8501   -8.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2788   -8.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7076   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9937   -8.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7007   -8.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  6 10  1  1  0  0  0
 11 10  1  0  0  0  0
  1 12  1  6  0  0  0
 14 13  1  0  0  0  0
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 22 21  1  0  0  0  0
 13 23  1  1  0  0  0
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 30 29  2  0  0  0  0
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 60 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004833 (Galabiosylceramide (d18:1/16:0))

HMDB0004833
     RDKit          3D
Galabiosylceramide (d18:1/16:0)
147148  0  0  0  0  0  0  0  0999 V2000
    0.1360    3.5395   -5.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.7240   -6.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    2.3706   -7.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    1.5655   -8.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.2071   -9.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.3846   -9.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -0.9157   -8.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -1.6852   -8.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -1.0137   -7.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -0.8048   -5.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -2.1241   -5.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -3.1206   -4.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -2.8274   -3.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.5951   -3.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -0.6761   -2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -0.8259   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.6888   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.1424   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    1.3431   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    1.5774   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    2.9344   -0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0781    3.4859   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    4.5944   -0.9313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2780    5.3105   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7186    4.1183    0.0754 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8918    1.6481    2.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6148    1.5408   -2.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    4.0637    1.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8001    3.6898    2.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    3.0043    1.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1212    2.9767    2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -0.8106    0.7108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -1.3295    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489   -1.2371    1.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -1.9902    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677   -2.3692    4.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -3.0204    5.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4786   -0.3723    8.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    0.4656    8.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.8475    7.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    1.7012    7.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178    2.9253    8.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    3.8148   -5.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    2.9089   -4.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    4.4771   -5.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.8218   -6.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    3.3576   -7.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    1.9013   -7.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    3.3312   -8.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.1320   -9.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    0.6223   -8.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0064   -1.5279   -9.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4386   -0.2191   -6.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.8973   -4.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -2.5597   -6.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -4.0825   -4.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367   -3.4581   -5.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -3.6702   -3.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -2.8890   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8814    0.2017   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9217    1.8029   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    1.8057    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5068    4.8370    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    3.3661    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    0.0958    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    3.0779    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    1.9811    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668    2.2168    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0881   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    2.7203   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -0.1341   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -0.5302   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.7070   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1773   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9349   -5.0026    6.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5549   -2.2552    8.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6627   -4.1714    9.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -4.7756    7.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -2.0583    9.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -3.5114    9.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -3.4346    6.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -1.9575    6.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6722   -2.1780    8.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -0.6094    9.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.1430    7.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.3662    9.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -0.0675    9.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6314    1.4629    6.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    1.1036    8.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    1.9792    6.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    3.0447    8.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    3.8290    8.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    2.7939    9.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 60147  1  0
M  END
Download

3D SDF for HMDB0004833 (Galabiosylceramide (d18:1/16:0))


  Mrv0541 02231219592D          

 60 61  0  0  1  0            999 V2000
    6.5594  -10.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5601  -10.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8389  -11.3771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8463   -9.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259  -10.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1341  -10.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2731  -11.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396  -12.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136  -11.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -9.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -8.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -9.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -8.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4207   -9.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995   -9.7325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7069   -8.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9865   -9.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9948   -8.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1337   -9.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002  -10.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -7.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349   -8.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8502   -8.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5649   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8509   -6.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2785   -8.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927   -8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924   -7.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798   -6.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8520   -6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5670   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2804   -6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9959   -5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7093   -6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248   -5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1382   -6.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8538   -5.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5672   -6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2827   -5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9961   -6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7116   -5.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4250   -6.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1405   -5.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   -8.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4215   -8.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285   -8.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8501   -8.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5572   -8.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788   -8.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859   -8.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7076   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4146   -8.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8433   -8.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2720   -8.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9937   -8.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7007   -8.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  1  0  0  0
 11 10  1  0  0  0  0
  1 12  1  6  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 12  1  1  0  0  0
 18 21  1  1  0  0  0
 22 21  1  0  0  0  0
 13 23  1  1  0  0  0
 24 23  1  0  0  0  0
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 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
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 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 29  1  0  0  0  0
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 48 47  1  0  0  0  0
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 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
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 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004833

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27-/t34?,35?,36-,37-,39+,40+,41-,42-,43-,44+,45-,46-/m1/s1

> <INCHI_KEY>
HLIJNIKSBCIDGO-UAKVVYPDSA-N

> <FORMULA>
C46H87NO13

> <MOLECULAR_WEIGHT>
862.1819

> <EXACT_MASS>
861.617741875

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
102.4163560875246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanamide

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
7.323683852333329

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442514639800741

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.920303071106915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813779338405872

> <JCHEM_POLAR_SURFACE_AREA>
227.85999999999996

> <JCHEM_REFRACTIVITY>
230.6023

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0004833 (Galabiosylceramide (d18:1/16:0))

HMDB0004833
     RDKit          3D
Galabiosylceramide (d18:1/16:0)
147148  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0004833 (Galabiosylceramide (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  C   UNK     0      12.244 -18.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.246 -20.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.899 -21.237   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.913 -18.152   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.568 -20.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.584 -18.918   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.576 -21.242   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.901 -22.777   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.239 -21.228   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.253 -18.143   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.242 -16.538   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.579 -18.158   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.584 -15.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.585 -17.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.239 -18.167   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.253 -15.082   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.908 -17.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.924 -15.848   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.916 -18.172   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.240 -19.708   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.593 -15.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.582 -13.469   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.918 -15.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.254 -15.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.586 -15.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.588 -13.543   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.255 -12.771   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      22.920 -15.852   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      24.253 -15.082   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      24.252 -13.542   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      22.922 -12.775   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.257 -11.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.592 -10.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.923 -11.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.259 -10.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.591 -11.243   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.926 -10.477   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.258 -11.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.594 -10.484   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.925 -11.257   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.261 -10.490   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.593 -11.264   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.928 -10.497   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.260 -11.271   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.596 -10.504   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.573 -15.875   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.920 -15.129   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.240 -15.923   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.587 -15.177   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.907 -15.970   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.254 -15.224   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.574 -16.017   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.921 -15.271   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.241 -16.065   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.588 -15.319   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.907 -16.112   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.255 -15.366   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      41.574 -16.159   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      42.922 -15.413   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      44.241 -16.207   0.000  0.00  0.00           C+0
CONECT    1    2    4   12                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    8    5                                                  
CONECT    4    1    6                                                       
CONECT    5    3    6    9                                                  
CONECT    6    4    5   10                                                  
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    5                                                            
CONECT   10    6   11                                                       
CONECT   11   10                                                            
CONECT   12    1   17                                                       
CONECT   13   14   16   23                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   20   17                                                  
CONECT   16   13   18                                                       
CONECT   17   15   18   12                                                  
CONECT   18   16   17   21                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23   13   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   32                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   29   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END
Download

3D PDB for HMDB0004833 (Galabiosylceramide (d18:1/16:0))

COMPND    HMDB0004833
HETATM    1  C1  UNL     1       0.136   3.540  -5.689  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.706   2.724  -6.844  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.368   2.371  -7.833  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.205   1.565  -8.966  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.871   1.207  -9.974  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.979   0.385  -9.343  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.487  -0.916  -8.793  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.614  -1.685  -8.193  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.275  -1.014  -7.031  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.318  -0.805  -5.865  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.778  -2.124  -5.399  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.761  -3.121  -4.949  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.560  -2.827  -3.743  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.351  -1.595  -3.732  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.256  -0.676  -2.776  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.351  -0.826  -1.643  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.010  -0.689  -1.879  1.00  0.00           O  
HETATM   18  C17 UNL     1      -3.753  -0.142  -0.387  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.459   1.343  -0.318  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.091   1.577  -0.390  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.757   2.934  -0.210  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.078   3.486  -1.229  1.00  0.00           O  
HETATM   23  C20 UNL     1      -0.340   4.594  -0.931  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.278   5.310  -2.082  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.174   4.530  -2.812  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.719   4.118   0.075  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.062   2.810  -0.127  1.00  0.00           O  
HETATM   28  C23 UNL     1       2.380   2.475  -0.102  1.00  0.00           C  
HETATM   29  O6  UNL     1       2.582   1.492   0.874  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.883   1.108   1.040  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.548   2.036   2.049  1.00  0.00           C  
HETATM   32  O7  UNL     1       5.892   1.648   2.228  1.00  0.00           O  
HETATM   33  C26 UNL     1       4.672   0.986  -0.213  1.00  0.00           C  
HETATM   34  O8  UNL     1       5.534   2.053  -0.439  1.00  0.00           O  
HETATM   35  C27 UNL     1       3.719   0.755  -1.348  1.00  0.00           C  
HETATM   36  O9  UNL     1       4.325   0.470  -2.548  1.00  0.00           O  
HETATM   37  C28 UNL     1       2.748   1.913  -1.457  1.00  0.00           C  
HETATM   38  O10 UNL     1       1.615   1.541  -2.183  1.00  0.00           O  
HETATM   39  C29 UNL     1      -0.127   4.064   1.380  1.00  0.00           C  
HETATM   40  O11 UNL     1       0.800   3.690   2.371  1.00  0.00           O  
HETATM   41  C30 UNL     1      -1.156   3.004   1.172  1.00  0.00           C  
HETATM   42  O12 UNL     1      -2.121   2.977   2.176  1.00  0.00           O  
HETATM   43  N1  UNL     1      -3.034  -0.811   0.711  1.00  0.00           N  
HETATM   44  C31 UNL     1      -3.687  -1.329   1.854  1.00  0.00           C  
HETATM   45  O13 UNL     1      -4.949  -1.237   1.983  1.00  0.00           O  
HETATM   46  C32 UNL     1      -2.936  -1.990   2.934  1.00  0.00           C  
HETATM   47  C33 UNL     1      -3.768  -2.369   4.131  1.00  0.00           C  
HETATM   48  C34 UNL     1      -2.770  -3.020   5.102  1.00  0.00           C  
HETATM   49  C35 UNL     1      -3.406  -3.436   6.385  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.373  -4.099   7.260  1.00  0.00           C  
HETATM   51  C37 UNL     1      -1.230  -3.181   7.553  1.00  0.00           C  
HETATM   52  C38 UNL     1      -0.194  -3.848   8.448  1.00  0.00           C  
HETATM   53  C39 UNL     1       0.965  -2.941   8.746  1.00  0.00           C  
HETATM   54  C40 UNL     1       1.646  -2.544   7.479  1.00  0.00           C  
HETATM   55  C41 UNL     1       2.843  -1.640   7.725  1.00  0.00           C  
HETATM   56  C42 UNL     1       2.479  -0.372   8.433  1.00  0.00           C  
HETATM   57  C43 UNL     1       3.711   0.466   8.624  1.00  0.00           C  
HETATM   58  C44 UNL     1       4.350   0.848   7.310  1.00  0.00           C  
HETATM   59  C45 UNL     1       5.579   1.701   7.602  1.00  0.00           C  
HETATM   60  C46 UNL     1       5.118   2.925   8.347  1.00  0.00           C  
HETATM   61  H1  UNL     1      -0.926   3.815  -5.903  1.00  0.00           H  
HETATM   62  H2  UNL     1       0.155   2.909  -4.786  1.00  0.00           H  
HETATM   63  H3  UNL     1       0.674   4.477  -5.543  1.00  0.00           H  
HETATM   64  H4  UNL     1       1.209   1.822  -6.442  1.00  0.00           H  
HETATM   65  H5  UNL     1       1.493   3.358  -7.315  1.00  0.00           H  
HETATM   66  H6  UNL     1      -1.242   1.901  -7.372  1.00  0.00           H  
HETATM   67  H7  UNL     1      -0.738   3.331  -8.292  1.00  0.00           H  
HETATM   68  H8  UNL     1       0.971   2.132  -9.533  1.00  0.00           H  
HETATM   69  H9  UNL     1       0.685   0.622  -8.652  1.00  0.00           H  
HETATM   70  H10 UNL     1      -0.367   0.546 -10.727  1.00  0.00           H  
HETATM   71  H11 UNL     1      -1.287   2.063 -10.508  1.00  0.00           H  
HETATM   72  H12 UNL     1      -2.537   0.941  -8.596  1.00  0.00           H  
HETATM   73  H13 UNL     1      -2.694   0.159 -10.181  1.00  0.00           H  
HETATM   74  H14 UNL     1      -1.006  -1.528  -9.620  1.00  0.00           H  
HETATM   75  H15 UNL     1      -0.694  -0.747  -8.026  1.00  0.00           H  
HETATM   76  H16 UNL     1      -2.248  -2.705  -7.888  1.00  0.00           H  
HETATM   77  H17 UNL     1      -3.430  -1.872  -8.951  1.00  0.00           H  
HETATM   78  H18 UNL     1      -4.110  -1.699  -6.716  1.00  0.00           H  
HETATM   79  H19 UNL     1      -3.703  -0.049  -7.341  1.00  0.00           H  
HETATM   80  H20 UNL     1      -2.761  -0.220  -5.080  1.00  0.00           H  
HETATM   81  H21 UNL     1      -1.439  -0.219  -6.242  1.00  0.00           H  
HETATM   82  H22 UNL     1      -1.102  -1.897  -4.529  1.00  0.00           H  
HETATM   83  H23 UNL     1      -1.091  -2.560  -6.164  1.00  0.00           H  
HETATM   84  H24 UNL     1      -2.165  -4.083  -4.759  1.00  0.00           H  
HETATM   85  H25 UNL     1      -3.437  -3.458  -5.800  1.00  0.00           H  
HETATM   86  H26 UNL     1      -4.309  -3.670  -3.630  1.00  0.00           H  
HETATM   87  H27 UNL     1      -2.845  -2.889  -2.875  1.00  0.00           H  
HETATM   88  H28 UNL     1      -5.062  -1.430  -4.561  1.00  0.00           H  
HETATM   89  H29 UNL     1      -4.881   0.202  -2.864  1.00  0.00           H  
HETATM   90  H30 UNL     1      -3.460  -1.955  -1.350  1.00  0.00           H  
HETATM   91  H31 UNL     1      -1.429  -1.219  -1.306  1.00  0.00           H  
HETATM   92  H32 UNL     1      -4.835  -0.249  -0.174  1.00  0.00           H  
HETATM   93  H33 UNL     1      -3.922   1.803  -1.214  1.00  0.00           H  
HETATM   94  H34 UNL     1      -3.867   1.806   0.574  1.00  0.00           H  
HETATM   95  H35 UNL     1      -2.755   3.461  -0.100  1.00  0.00           H  
HETATM   96  H36 UNL     1      -1.019   5.336  -0.439  1.00  0.00           H  
HETATM   97  H37 UNL     1       0.785   6.254  -1.716  1.00  0.00           H  
HETATM   98  H38 UNL     1      -0.473   5.682  -2.810  1.00  0.00           H  
HETATM   99  H39 UNL     1       2.041   5.002  -2.916  1.00  0.00           H  
HETATM  100  H40 UNL     1       1.507   4.837   0.228  1.00  0.00           H  
HETATM  101  H41 UNL     1       2.978   3.366   0.072  1.00  0.00           H  
HETATM  102  H42 UNL     1       3.861   0.096   1.532  1.00  0.00           H  
HETATM  103  H43 UNL     1       4.554   3.078   1.707  1.00  0.00           H  
HETATM  104  H44 UNL     1       4.036   1.981   3.015  1.00  0.00           H  
HETATM  105  H45 UNL     1       6.267   2.217   2.959  1.00  0.00           H  
HETATM  106  H46 UNL     1       5.321   0.088  -0.151  1.00  0.00           H  
HETATM  107  H47 UNL     1       5.038   2.720  -0.977  1.00  0.00           H  
HETATM  108  H48 UNL     1       3.090  -0.134  -1.043  1.00  0.00           H  
HETATM  109  H49 UNL     1       4.381  -0.530  -2.642  1.00  0.00           H  
HETATM  110  H50 UNL     1       3.244   2.707  -2.049  1.00  0.00           H  
HETATM  111  H51 UNL     1       0.906   1.177  -1.592  1.00  0.00           H  
HETATM  112  H52 UNL     1      -0.494   5.059   1.630  1.00  0.00           H  
HETATM  113  H53 UNL     1       0.408   3.103   3.049  1.00  0.00           H  
HETATM  114  H54 UNL     1      -0.595   2.028   1.315  1.00  0.00           H  
HETATM  115  H55 UNL     1      -2.374   3.922   2.387  1.00  0.00           H  
HETATM  116  H56 UNL     1      -2.010  -0.898   0.631  1.00  0.00           H  
HETATM  117  H57 UNL     1      -2.470  -2.950   2.568  1.00  0.00           H  
HETATM  118  H58 UNL     1      -2.081  -1.346   3.257  1.00  0.00           H  
HETATM  119  H59 UNL     1      -4.459  -3.216   3.849  1.00  0.00           H  
HETATM  120  H60 UNL     1      -4.316  -1.534   4.588  1.00  0.00           H  
HETATM  121  H61 UNL     1      -1.986  -2.214   5.254  1.00  0.00           H  
HETATM  122  H62 UNL     1      -2.292  -3.853   4.579  1.00  0.00           H  
HETATM  123  H63 UNL     1      -4.259  -4.108   6.165  1.00  0.00           H  
HETATM  124  H64 UNL     1      -3.783  -2.493   6.883  1.00  0.00           H  
HETATM  125  H65 UNL     1      -1.935  -5.003   6.743  1.00  0.00           H  
HETATM  126  H66 UNL     1      -2.855  -4.480   8.176  1.00  0.00           H  
HETATM  127  H67 UNL     1      -1.555  -2.255   8.049  1.00  0.00           H  
HETATM  128  H68 UNL     1      -0.744  -2.872   6.587  1.00  0.00           H  
HETATM  129  H69 UNL     1      -0.663  -4.171   9.399  1.00  0.00           H  
HETATM  130  H70 UNL     1       0.202  -4.776   7.964  1.00  0.00           H  
HETATM  131  H71 UNL     1       0.591  -2.058   9.322  1.00  0.00           H  
HETATM  132  H72 UNL     1       1.669  -3.511   9.402  1.00  0.00           H  
HETATM  133  H73 UNL     1       2.015  -3.435   6.966  1.00  0.00           H  
HETATM  134  H74 UNL     1       0.984  -1.957   6.788  1.00  0.00           H  
HETATM  135  H75 UNL     1       3.194  -1.371   6.685  1.00  0.00           H  
HETATM  136  H76 UNL     1       3.672  -2.178   8.225  1.00  0.00           H  
HETATM  137  H77 UNL     1       2.060  -0.609   9.443  1.00  0.00           H  
HETATM  138  H78 UNL     1       1.716   0.143   7.820  1.00  0.00           H  
HETATM  139  H79 UNL     1       3.464   1.366   9.234  1.00  0.00           H  
HETATM  140  H80 UNL     1       4.489  -0.067   9.221  1.00  0.00           H  
HETATM  141  H81 UNL     1       4.648  -0.002   6.693  1.00  0.00           H  
HETATM  142  H82 UNL     1       3.631   1.463   6.694  1.00  0.00           H  
HETATM  143  H83 UNL     1       6.236   1.104   8.261  1.00  0.00           H  
HETATM  144  H84 UNL     1       6.083   1.979   6.636  1.00  0.00           H  
HETATM  145  H85 UNL     1       4.023   3.045   8.229  1.00  0.00           H  
HETATM  146  H86 UNL     1       5.670   3.829   8.000  1.00  0.00           H  
HETATM  147  H87 UNL     1       5.301   2.794   9.446  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   15   88
CONECT   15   16   89
CONECT   16   17   18   90
CONECT   17   91
CONECT   18   19   43   92
CONECT   19   20   93   94
CONECT   20   21
CONECT   21   22   41   95
CONECT   22   23
CONECT   23   24   26   96
CONECT   24   25   97   98
CONECT   25   99
CONECT   26   27   39  100
CONECT   27   28
CONECT   28   29   37  101
CONECT   29   30
CONECT   30   31   33  102
CONECT   31   32  103  104
CONECT   32  105
CONECT   33   34   35  106
CONECT   34  107
CONECT   35   36   37  108
CONECT   36  109
CONECT   37   38  110
CONECT   38  111
CONECT   39   40   41  112
CONECT   40  113
CONECT   41   42  114
CONECT   42  115
CONECT   43   44  116
CONECT   44   45   45   46
CONECT   46   47  117  118
CONECT   47   48  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51  125  126
CONECT   51   52  127  128
CONECT   52   53  129  130
CONECT   53   54  131  132
CONECT   54   55  133  134
CONECT   55   56  135  136
CONECT   56   57  137  138
CONECT   57   58  139  140
CONECT   58   59  141  142
CONECT   59   60  143  144
CONECT   60  145  146  147
END
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SMILES for HMDB0004833 (Galabiosylceramide (d18:1/16:0))

CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC
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INCHI for HMDB0004833 (Galabiosylceramide (d18:1/16:0))

InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27-/t34?,35?,36-,37-,39+,40+,41-,42-,43-,44+,45-,46-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-O-(4-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-ceramideHMDB
1-O-(4-O-alpha-delta-Galactopyranosyl-beta-delta-galactopyranosyl)-ceramideHMDB
DigalactosylceramideHMDB
Gal-alpha1->4gal-beta1->1'cerHMDB
N-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidateHMDB
Chemical FormulaC46H87NO13
Average Molecular Weight862.1819
Monoisotopic Molecular Weight861.617741875
IUPAC NameN-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
Traditional NameN-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27-/t34?,35?,36-,37-,39+,40+,41-,42-,43-,44+,45-,46-/m1/s1
InChI KeyHLIJNIKSBCIDGO-UAKVVYPDSA-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
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • N-acyl-amine
  • Oxane
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0Not Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP5.81ALOGPS
logP7.32ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area227.86 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity230.6 m³·mol⁻¹ChemAxon
Polarizability102.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+286.93930932474
DeepCCS[M-H]-285.24430932474
DeepCCS[M-2H]-320.03130932474
DeepCCS[M+Na]+293.84130932474
AllCCS[M+H]+299.632859911
AllCCS[M+H-H2O]+299.832859911
AllCCS[M+NH4]+299.332859911
AllCCS[M+Na]+299.232859911
AllCCS[M-H]-308.432859911
AllCCS[M+Na-2H]-313.432859911
AllCCS[M+HCOO]-319.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/16:0) 10V, Positive-QTOFsplash10-03di-2500032290-caf082b8886c48414ef22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/16:0) 20V, Positive-QTOFsplash10-01q9-2900035120-86b529bc38dd144d23fa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/16:0) 40V, Positive-QTOFsplash10-01po-9870121000-4ebd906e2a588ccdb2272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/16:0) 10V, Negative-QTOFsplash10-03di-0000002090-be3be57471494dbe5e5e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/16:0) 20V, Negative-QTOFsplash10-03di-2300013290-f21cbf54ec7055a595b42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/16:0) 40V, Negative-QTOFsplash10-0a4i-7890811000-4c0afdd4b74a90b284602021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Lysosome
  • Golgi apparatus
Biospecimen LocationsNot Available
Tissue Locations
  • Brain
  • Heart
  • Kidney
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 IDFDB023434
KNApSAcK IDNot Available
Chemspider ID16744850
KEGG Compound IDC06126
BioCyc IDNot Available
BiGG ID2267787
Wikipedia LinkNot Available
METLIN ID7092
PubChem Compound20057274
PDB IDNot Available
ChEBI IDNot Available
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. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  2. Falk P, Hoskins LC, Larson G: Enhancing effects of bile salts on the degradation of glycosphingolipids by glycosidases from bacteria of the human fecal flora. Biochim Biophys Acta. 1991 Jul 9;1084(2):139-48. [PubMed:1854798 ]
  3. Ghislain J, Lingwood CA, Fish EN: Evidence for glycosphingolipid modification of the type 1 IFN receptor. J Immunol. 1994 Oct 15;153(8):3655-63. [PubMed:7930586 ]
  4. Burger KN, van der Bijl P, van Meer G: Topology of sphingolipid galactosyltransferases in ER and Golgi: transbilayer movement of monohexosyl sphingolipids is required for higher glycosphingolipid biosynthesis. J Cell Biol. 1996 Apr;133(1):15-28. [PubMed:8601603 ]
  5. van der Bijl P, Lopes-Cardozo M, van Meer G: Sorting of newly synthesized galactosphingolipids to the two surface domains of epithelial cells. J Cell Biol. 1996 Mar;132(5):813-21. [PubMed:8603914 ]
  6. Lanne B, Jondal M, Karlsson KA: Gal alpha 4Gal-binding antibodies: specificity and use for the mapping of glycolipids of Burkitt lymphoma and other human tumors. Glycobiology. 1996 Jun;6(4):423-31. [PubMed:8842706 ]
  7. Ledvinova J, Poupetova H, Hanackova A, Pisacka M, Elleder M: Blood group B glycosphingolipids in alpha-galactosidase deficiency (Fabry disease): influence of secretor status. Biochim Biophys Acta. 1997 Apr 1;1345(2):180-7. [PubMed:9106497 ]

Only showing the first 10 proteins. There are 61 proteins in total.

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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. Galactosylceramide sulfotransferase
General function:
Involved in galactosylceramide sulfotransferase activity
Specific function:
Catalyzes the sulfation of membrane glycolipids. Seems to prefer beta-glycosides at the non-reducing termini of sugar chains attached to a lipid moiety. Catalyzes the synthesis of galactosylceramide sulfate (sulfatide), a major lipid component of the myelin sheath and of monogalactosylalkylacylglycerol sulfate (seminolipid), present in spermatocytes (By similarity). Also acts on lactosylceramide, galactosyl 1-alkyl-2-sn-glycerol and galactosyl diacylglycerol (in vitro).
Gene Name:
GAL3ST1
Uniprot ID:
Q99999
Molecular weight:
48763.63
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. Alpha-galactosidase A
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GLA
Uniprot ID:
P06280
Molecular weight:
Not Available
Enzyme Details
6. 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
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 61 proteins in total.

Show all enzymes and transporters