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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-26 14:11:43 UTC

Update Date

2022-03-07 02:51:02 UTC

HMDB ID

HMDB0010708

Secondary Accession Numbers

HMDB10708

Metabolite Identification

Common Name

Galactosylceramide (d18:1/16:0)

Description

Galactosylceramides (GalCer) are non-acidic monoglycosphingolipids, i.e. a sphingolipid with one carbohydrate moiety attached to a ceramide unit. They are an intermediate in sphingolipid metabolism and is the second to last step in the synthesis of digalactosylceramidesulfate. GalCer is generated from ceramide via the enzyme UDP-galactose ceramide galactosyltransferase [EC:2.4.1.47]. It can be converted to digalactosylceramide via the enzyme glycosyltransferases [EC 2.4.1.-]. Galactosylceramide is the principal glycosphingolipid in brain tissue, hence the trivial name "cerebroside", which was first conferred on it in 1874. Galactosylceramides are found in all nervous tissues, but they can amount to 2% of the dry weight of grey matter and 12% of white matter. They are major constituents of oligodendrocytes. Synthesis of galactosylceramide takes place on the lumenal surface of the endoplasmic reticulum, although it has free access to the cytosolic surface by an energy-independent flip-flop process. GalCer sits in the extracellular leaflet of cell membranes in nanometer sized domains or rafts. The local clustering of GalCer within rafts is thought to facilitate the initial adhesion of certain viruses, including HIV-1 and bacteria to cells through multivalent interactions between receptor proteins and GalCer. A defect in the degradation of cerbrosides leads to a disorder called Krabbe disease. Krabbe disease (also known as globoid cell leukodystrophy or galactosylceramide lipidosis) is a rare, often fatal degenerative disorder that affects the myelin sheath of the nervous system. Krabbe disease is caused by mutations in the GALC gene, which causes a deficiency of galactosylceramidase. Infants with Krabbe disease are normal at birth. Symptoms begin between the ages of 3 and 6 months with irritability, fevers, limb stiffness, seizures, feeding difficulties, vomiting, and slowing of mental and motor development. There are also juvenile- and adult-onset cases of Krabbe disease, which have similar symptoms but slower progression. In infants, the disease is generally fatal before age 2. Patients with late-onset Krabbe disease tend to have a slower progression of the disease and live significantly longer.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 10041311432D          

 49 49  0  0  1  0            999 V2000
   11.0556   -6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013   -5.5386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2020   -6.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4808   -6.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4882   -5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678   -6.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7761   -5.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9150   -6.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0630   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574   -4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9162   -5.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6316   -5.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3462   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6322   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0597   -5.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7740   -5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7736   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0611   -3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0616   -3.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7772   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4906   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2061   -2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9195   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6351   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3485   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0640   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7774   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4929   -2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2063   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9218   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4810   -5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2027   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6314   -5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3385   -5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0601   -5.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7672   -5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4889   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1959   -5.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9176   -5.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6246   -5.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3463   -5.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0533   -5.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7750   -5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4820   -5.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777   -7.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  8  1  6  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  1  1  1  0  0  0
  7  9  1  1  0  0  0
 10  9  1  0  0  0  0
  2 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 17  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
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
  4 49  1  1  0  0  0
M  END

HMDB0010708
     RDKit          3D
Galactosylceramide (d18:1/16:0)
126126  0  0  0  0  0  0  0  0999 V2000
  -11.8749    4.7768    3.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0417    4.5589    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9418    3.0717    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0795    2.9934    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9572    1.5404    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1239    1.3183   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279    1.8265   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    1.1435    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8680   -0.3094    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -0.9039   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -0.6460   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    0.7560   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    0.7958   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.1697   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.9090   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -1.4218   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.5045   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.6803   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -3.8121   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -4.2381   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -5.2793   -0.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7446   -6.4269   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -7.5822   -0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5910   -8.6786   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -9.0201   -2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -7.3204    0.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8394   -8.5309    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -6.2669    0.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5397   -6.6845    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -4.9982    0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5354   -4.1396    1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -2.3501   -1.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.9796   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.8799   -3.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -1.6759   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.9584   -2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -0.6777   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    0.0759   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881    0.5265    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    1.5518    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    1.3004   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    2.2988   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    2.7367   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606    3.4440    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5662    3.9030    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2596    4.8877    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943    6.1065    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2209    7.0448   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4696    7.4058    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2454    4.9440    4.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5151    3.8938    4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4536    5.7155    3.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4073    5.1610    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0098    4.9172    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9730    2.7286    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4508    2.5524    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6330    3.4982    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1302    3.4918    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0098    1.2365    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7276    0.8708    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0763    0.2175   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5920    1.8297   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1392    1.8040   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7866    2.9061   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    1.7550    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.2767    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -0.6654    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863   -0.7791    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7989   -0.8057   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664   -2.0408   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -1.2967   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -1.0818    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    1.2784    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    1.2537   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    0.3444   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    1.8969   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    0.6002    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.3403    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -1.6109   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    0.1771   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -2.9651   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -4.6809   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -3.6121    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -5.4722    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -7.9576   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -9.6037   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -8.3295   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -9.1973   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -6.9564    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -8.8501    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -6.0558    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1344   -7.1739    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -4.4555   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -4.4748    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -2.4064   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -1.0564   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -2.6413   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -0.0213   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -1.5823   -3.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.7106   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -0.2640   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -0.6428    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.9339   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -0.4212    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    0.8675    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    2.6002    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    1.5537    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868    0.3054   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    1.1794   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    1.8821   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582    3.2228   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280    1.8105   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2281    3.3140   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6361    4.3604    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.8213    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180    3.0203    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2718    4.3484    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    5.2503    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5691    4.4581   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0903    6.6112    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4992    5.8621   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4093    6.5187   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6193    7.9735   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3263    6.7953   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6635    8.4953    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3183    7.2593    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 49126  1  0
M  END

  Mrv0541 10041311432D          

 49 49  0  0  1  0            999 V2000
   11.0556   -6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013   -5.5386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2020   -6.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4808   -6.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4882   -5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678   -6.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7761   -5.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9150   -6.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9162   -5.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3462   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6322   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0597   -5.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7740   -5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7736   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0611   -3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7772   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4906   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2061   -2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9195   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0640   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2063   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2027   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3463   -5.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0533   -5.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7750   -5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4820   -5.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777   -7.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  8  1  6  0  0  0
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  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  1  1  1  0  0  0
  7  9  1  1  0  0  0
 10  9  1  0  0  0  0
  2 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 18 17  2  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
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 31 30  1  0  0  0  0
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 33 32  1  0  0  0  0
 34 17  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
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
  4 49  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010708

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27-/t33?,34?,35-,37+,38+,39-,40-/m1/s1

> <INCHI_KEY>
VJLLLMIZEJJZTE-DQVPDRNHSA-N

> <FORMULA>
C40H77NO8

> <MOLECULAR_WEIGHT>
700.0413

> <EXACT_MASS>
699.564918445

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
87.97308697240494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
9.094519498

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374330051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454894

> <JCHEM_PKA_STRONGEST_BASIC>
0.019398339135440534

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
198.18900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010708
     RDKit          3D
Galactosylceramide (d18:1/16:0)
126126  0  0  0  0  0  0  0  0999 V2000
  -11.8749    4.7768    3.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0417    4.5589    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9418    3.0717    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0795    2.9934    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9572    1.5404    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1239    1.3183   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279    1.8265   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    1.1435    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8680   -0.3094    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -0.9039   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -0.6460   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    0.7560   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    0.7958   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.1697   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.9090   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -1.4218   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.5045   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.6803   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -3.8121   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -4.2381   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -5.2793   -0.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7446   -6.4269   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -7.5822   -0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5910   -8.6786   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -9.0201   -2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -7.3204    0.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8394   -8.5309    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -6.2669    0.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5397   -6.6845    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -4.9982    0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5354   -4.1396    1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -2.3501   -1.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.9796   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.8799   -3.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -1.6759   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.9584   -2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -0.6777   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    0.0759   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881    0.5265    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    1.5518    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    1.3004   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    2.2988   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    2.7367   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606    3.4440    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5662    3.9030    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2596    4.8877    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943    6.1065    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2209    7.0448   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4696    7.4058    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2454    4.9440    4.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5151    3.8938    4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4536    5.7155    3.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4073    5.1610    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0098    4.9172    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9730    2.7286    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4508    2.5524    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6330    3.4982    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1302    3.4918    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0098    1.2365    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7276    0.8708    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0763    0.2175   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5920    1.8297   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1392    1.8040   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7866    2.9061   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    1.7550    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.2767    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -0.6654    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863   -0.7791    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7989   -0.8057   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664   -2.0408   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -1.2967   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -1.0818    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    1.2784    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    1.2537   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    0.3444   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    1.8969   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    0.6002    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.3403    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -1.6109   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    0.1771   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -2.9651   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -4.6809   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -3.6121    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -5.4722    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -7.9576   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -9.6037   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -8.3295   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -9.1973   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -6.9564    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -8.8501    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -6.0558    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1344   -7.1739    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -4.4555   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -4.4748    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -2.4064   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -1.0564   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -2.6413   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -0.0213   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -1.5823   -3.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.7106   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -0.2640   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -0.6428    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.9339   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -0.4212    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    0.8675    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    2.6002    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    1.5537    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868    0.3054   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    1.1794   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    1.8821   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582    3.2228   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280    1.8105   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2281    3.3140   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6361    4.3604    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.8213    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180    3.0203    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2718    4.3484    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    5.2503    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5691    4.4581   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0903    6.6112    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4992    5.8621   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4093    6.5187   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6193    7.9735   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3263    6.7953   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6635    8.4953    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3183    7.2593    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 04-OCT-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-OCT-13         0                                  
HETATM    1  O   UNK     0      20.637 -12.640   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      24.642 -10.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.644 -11.879   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.297 -12.649   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      23.311  -9.564   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      21.967 -11.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.982 -10.330   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.975 -12.654   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.651  -9.555   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.640  -7.950   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      25.977  -9.570   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      27.312 -10.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.644  -9.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.646  -8.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.313  -7.253   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      29.978 -10.334   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      31.311  -9.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.311  -8.024   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      29.981  -7.256   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      27.315  -5.713   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.650  -4.945   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.982  -5.718   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.317  -4.952   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.649  -5.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.985  -4.959   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.316  -5.732   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.652  -4.965   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.984  -5.739   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.319  -4.972   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.651  -5.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.987  -4.979   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      43.318  -5.753   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.654  -4.986   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.631 -10.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.978  -9.611   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.298 -10.404   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.645  -9.658   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.965 -10.452   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.312  -9.706   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.632 -10.499   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.979  -9.753   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.299 -10.546   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.646  -9.800   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.966 -10.594   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.313  -9.848   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.633 -10.641   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.980  -9.895   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.300 -10.689   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      23.292 -14.189   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    5   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    6   49                                                  
CONECT    5    2    7                                                       
CONECT    6    4    7    1                                                  
CONECT    7    5    6    9                                                  
CONECT    8    3                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   20                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   17   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   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49    4                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

COMPND    HMDB0010708
HETATM    1  C1  UNL     1     -11.875   4.777   3.961  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.042   4.559   2.733  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.942   3.072   2.372  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.080   2.993   1.124  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.957   1.540   0.743  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.124   1.318  -0.476  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.728   1.826  -0.309  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.006   1.144   0.830  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.868  -0.309   0.686  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.200  -0.904  -0.472  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.771  -0.646  -0.753  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.348   0.756  -0.966  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.842   0.796  -1.316  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.131   0.170  -0.185  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.363  -0.909  -0.385  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.269  -1.422  -1.764  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.550  -0.504  -2.574  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.407  -2.680  -1.766  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.992  -3.812  -1.008  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.242  -4.238  -1.440  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.657  -5.279  -0.642  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.745  -6.427  -1.419  1.00  0.00           O  
HETATM   23  C20 UNL     1      -2.811  -7.582  -0.650  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.591  -8.679  -1.353  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.997  -9.020  -2.568  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.346  -7.320   0.733  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.839  -8.531   1.237  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.417  -6.267   0.766  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.540  -6.685   0.049  1.00  0.00           O  
HETATM   30  C24 UNL     1      -3.922  -4.998   0.127  1.00  0.00           C  
HETATM   31  O7  UNL     1      -3.535  -4.140   1.185  1.00  0.00           O  
HETATM   32  N1  UNL     1       0.875  -2.350  -1.197  1.00  0.00           N  
HETATM   33  C25 UNL     1       2.030  -1.980  -1.901  1.00  0.00           C  
HETATM   34  O8  UNL     1       2.059  -1.880  -3.147  1.00  0.00           O  
HETATM   35  C26 UNL     1       3.321  -1.676  -1.169  1.00  0.00           C  
HETATM   36  C27 UNL     1       4.257  -0.958  -2.098  1.00  0.00           C  
HETATM   37  C28 UNL     1       5.628  -0.678  -1.438  1.00  0.00           C  
HETATM   38  C29 UNL     1       5.413   0.076  -0.199  1.00  0.00           C  
HETATM   39  C30 UNL     1       6.488   0.527   0.667  1.00  0.00           C  
HETATM   40  C31 UNL     1       7.485   1.552   0.336  1.00  0.00           C  
HETATM   41  C32 UNL     1       8.335   1.300  -0.830  1.00  0.00           C  
HETATM   42  C33 UNL     1       9.344   2.299  -1.249  1.00  0.00           C  
HETATM   43  C34 UNL     1      10.479   2.737  -0.453  1.00  0.00           C  
HETATM   44  C35 UNL     1      10.261   3.444   0.835  1.00  0.00           C  
HETATM   45  C36 UNL     1      11.566   3.903   1.502  1.00  0.00           C  
HETATM   46  C37 UNL     1      12.260   4.888   0.613  1.00  0.00           C  
HETATM   47  C38 UNL     1      11.394   6.107   0.348  1.00  0.00           C  
HETATM   48  C39 UNL     1      12.221   7.045  -0.543  1.00  0.00           C  
HETATM   49  C40 UNL     1      13.470   7.406   0.216  1.00  0.00           C  
HETATM   50  H1  UNL     1     -11.245   4.944   4.860  1.00  0.00           H  
HETATM   51  H2  UNL     1     -12.515   3.894   4.108  1.00  0.00           H  
HETATM   52  H3  UNL     1     -12.454   5.715   3.818  1.00  0.00           H  
HETATM   53  H4  UNL     1     -11.407   5.161   1.902  1.00  0.00           H  
HETATM   54  H5  UNL     1     -10.010   4.917   2.965  1.00  0.00           H  
HETATM   55  H6  UNL     1     -11.973   2.729   2.202  1.00  0.00           H  
HETATM   56  H7  UNL     1     -10.451   2.552   3.222  1.00  0.00           H  
HETATM   57  H8  UNL     1     -10.633   3.498   0.298  1.00  0.00           H  
HETATM   58  H9  UNL     1      -9.130   3.492   1.356  1.00  0.00           H  
HETATM   59  H10 UNL     1     -11.010   1.236   0.443  1.00  0.00           H  
HETATM   60  H11 UNL     1      -9.728   0.871   1.591  1.00  0.00           H  
HETATM   61  H12 UNL     1      -9.076   0.217  -0.648  1.00  0.00           H  
HETATM   62  H13 UNL     1      -9.592   1.830  -1.342  1.00  0.00           H  
HETATM   63  H14 UNL     1      -7.139   1.804  -1.250  1.00  0.00           H  
HETATM   64  H15 UNL     1      -7.787   2.906  -0.046  1.00  0.00           H  
HETATM   65  H16 UNL     1      -6.178   1.755   1.146  1.00  0.00           H  
HETATM   66  H17 UNL     1      -7.753   1.277   1.709  1.00  0.00           H  
HETATM   67  H18 UNL     1      -6.293  -0.665   1.610  1.00  0.00           H  
HETATM   68  H19 UNL     1      -7.886  -0.779   0.876  1.00  0.00           H  
HETATM   69  H20 UNL     1      -6.799  -0.806  -1.429  1.00  0.00           H  
HETATM   70  H21 UNL     1      -6.266  -2.041  -0.312  1.00  0.00           H  
HETATM   71  H22 UNL     1      -4.507  -1.297  -1.648  1.00  0.00           H  
HETATM   72  H23 UNL     1      -4.172  -1.082   0.111  1.00  0.00           H  
HETATM   73  H24 UNL     1      -4.364   1.278   0.016  1.00  0.00           H  
HETATM   74  H25 UNL     1      -4.863   1.254  -1.780  1.00  0.00           H  
HETATM   75  H26 UNL     1      -2.697   0.344  -2.289  1.00  0.00           H  
HETATM   76  H27 UNL     1      -2.612   1.897  -1.299  1.00  0.00           H  
HETATM   77  H28 UNL     1      -2.244   0.600   0.802  1.00  0.00           H  
HETATM   78  H29 UNL     1      -0.860  -1.340   0.466  1.00  0.00           H  
HETATM   79  H30 UNL     1      -2.234  -1.611  -2.225  1.00  0.00           H  
HETATM   80  H31 UNL     1      -0.167   0.177  -1.979  1.00  0.00           H  
HETATM   81  H32 UNL     1      -0.273  -2.965  -2.839  1.00  0.00           H  
HETATM   82  H33 UNL     1      -0.296  -4.681  -1.124  1.00  0.00           H  
HETATM   83  H34 UNL     1      -1.085  -3.612   0.081  1.00  0.00           H  
HETATM   84  H35 UNL     1      -1.872  -5.472   0.123  1.00  0.00           H  
HETATM   85  H36 UNL     1      -1.773  -7.958  -0.537  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.604  -9.604  -0.744  1.00  0.00           H  
HETATM   87  H38 UNL     1      -4.629  -8.330  -1.603  1.00  0.00           H  
HETATM   88  H39 UNL     1      -2.038  -9.197  -2.373  1.00  0.00           H  
HETATM   89  H40 UNL     1      -2.495  -6.956   1.360  1.00  0.00           H  
HETATM   90  H41 UNL     1      -3.196  -8.850   1.919  1.00  0.00           H  
HETATM   91  H42 UNL     1      -4.755  -6.056   1.798  1.00  0.00           H  
HETATM   92  H43 UNL     1      -6.134  -7.174   0.690  1.00  0.00           H  
HETATM   93  H44 UNL     1      -4.686  -4.455  -0.432  1.00  0.00           H  
HETATM   94  H45 UNL     1      -3.846  -4.475   2.053  1.00  0.00           H  
HETATM   95  H46 UNL     1       0.915  -2.406  -0.133  1.00  0.00           H  
HETATM   96  H47 UNL     1       3.074  -1.056  -0.270  1.00  0.00           H  
HETATM   97  H48 UNL     1       3.702  -2.641  -0.814  1.00  0.00           H  
HETATM   98  H49 UNL     1       3.793  -0.021  -2.465  1.00  0.00           H  
HETATM   99  H50 UNL     1       4.432  -1.582  -3.021  1.00  0.00           H  
HETATM  100  H51 UNL     1       6.038  -1.711  -1.258  1.00  0.00           H  
HETATM  101  H52 UNL     1       6.227  -0.264  -2.238  1.00  0.00           H  
HETATM  102  H53 UNL     1       4.787  -0.643   0.474  1.00  0.00           H  
HETATM  103  H54 UNL     1       4.708   0.934  -0.424  1.00  0.00           H  
HETATM  104  H55 UNL     1       7.020  -0.421   1.070  1.00  0.00           H  
HETATM  105  H56 UNL     1       5.977   0.867   1.652  1.00  0.00           H  
HETATM  106  H57 UNL     1       7.088   2.600   0.388  1.00  0.00           H  
HETATM  107  H58 UNL     1       8.207   1.554   1.246  1.00  0.00           H  
HETATM  108  H59 UNL     1       8.887   0.305  -0.756  1.00  0.00           H  
HETATM  109  H60 UNL     1       7.671   1.179  -1.746  1.00  0.00           H  
HETATM  110  H61 UNL     1       9.777   1.882  -2.241  1.00  0.00           H  
HETATM  111  H62 UNL     1       8.758   3.223  -1.628  1.00  0.00           H  
HETATM  112  H63 UNL     1      11.128   1.810  -0.211  1.00  0.00           H  
HETATM  113  H64 UNL     1      11.228   3.314  -1.105  1.00  0.00           H  
HETATM  114  H65 UNL     1       9.636   4.360   0.730  1.00  0.00           H  
HETATM  115  H66 UNL     1       9.742   2.821   1.623  1.00  0.00           H  
HETATM  116  H67 UNL     1      12.218   3.020   1.676  1.00  0.00           H  
HETATM  117  H68 UNL     1      11.272   4.348   2.468  1.00  0.00           H  
HETATM  118  H69 UNL     1      13.200   5.250   1.115  1.00  0.00           H  
HETATM  119  H70 UNL     1      12.569   4.458  -0.334  1.00  0.00           H  
HETATM  120  H71 UNL     1      11.090   6.611   1.281  1.00  0.00           H  
HETATM  121  H72 UNL     1      10.499   5.862  -0.278  1.00  0.00           H  
HETATM  122  H73 UNL     1      12.409   6.519  -1.483  1.00  0.00           H  
HETATM  123  H74 UNL     1      11.619   7.974  -0.739  1.00  0.00           H  
HETATM  124  H75 UNL     1      14.326   6.795  -0.090  1.00  0.00           H  
HETATM  125  H76 UNL     1      13.663   8.495   0.079  1.00  0.00           H  
HETATM  126  H77 UNL     1      13.318   7.259   1.307  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   15   77
CONECT   15   16   78
CONECT   16   17   18   79
CONECT   17   80
CONECT   18   19   32   81
CONECT   19   20   82   83
CONECT   20   21
CONECT   21   22   30   84
CONECT   22   23
CONECT   23   24   26   85
CONECT   24   25   86   87
CONECT   25   88
CONECT   26   27   28   89
CONECT   27   90
CONECT   28   29   30   91
CONECT   29   92
CONECT   30   31   93
CONECT   31   94
CONECT   32   33   95
CONECT   33   34   34   35
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49  124  125  126
END

HMDB0010708
     RDKit          3D
Galactosylceramide (d18:1/16:0)
126126  0  0  0  0  0  0  0  0999 V2000
  -11.8749    4.7768    3.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0417    4.5589    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9418    3.0717    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0795    2.9934    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9572    1.5404    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1239    1.3183   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279    1.8265   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    1.1435    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8680   -0.3094    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -0.9039   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -0.6460   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    0.7560   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    0.7958   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    0.1697   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.9090   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -1.4218   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.5045   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.6803   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -3.8121   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -4.2381   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -5.2793   -0.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7446   -6.4269   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -7.5822   -0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5910   -8.6786   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -9.0201   -2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -7.3204    0.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8394   -8.5309    1.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -6.2669    0.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5397   -6.6845    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -4.9982    0.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5354   -4.1396    1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -2.3501   -1.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.9796   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.8799   -3.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -1.6759   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.9584   -2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -0.6777   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    0.0759   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881    0.5265    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    1.5518    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    1.3004   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    2.2988   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    2.7367   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606    3.4440    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5662    3.9030    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2596    4.8877    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943    6.1065    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2209    7.0448   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4696    7.4058    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2454    4.9440    4.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5151    3.8938    4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4536    5.7155    3.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4073    5.1610    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0098    4.9172    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9730    2.7286    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4508    2.5524    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6330    3.4982    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1302    3.4918    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0098    1.2365    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7276    0.8708    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0763    0.2175   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5920    1.8297   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1392    1.8040   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7866    2.9061   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    1.7550    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.2767    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -0.6654    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863   -0.7791    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7989   -0.8057   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664   -2.0408   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -1.2967   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -1.0818    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    1.2784    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    1.2537   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    0.3444   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    1.8969   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    0.6002    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.3403    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -1.6109   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0735   -1.0564   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7766    1.8821   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582    3.2228   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280    1.8105   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2281    3.3140   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6361    4.3604    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.8213    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180    3.0203    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2718    4.3484    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    5.2503    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5691    4.4581   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0903    6.6112    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4992    5.8621   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4093    6.5187   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6193    7.9735   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3263    6.7953   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6635    8.4953    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3183    7.2593    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-GalCer	HMDB
alpha-GalCer	HMDB
Cerebroside	HMDB
D-Galactosyl-N-acylsphingosine	HMDB
D-Galactosylceramide	HMDB
delta-Galactosyl-N-acylsphingosine	HMDB
delta-Galactosylceramide	HMDB
Gal-b-cer	HMDB
Gal-beta-1-1'cer	HMDB
Gal-beta-cer	HMDB
Galactocerebroside	HMDB
Galactosylceramide	HMDB
GalCer	HMDB
N-(Hexadecanoyl)-1-b-galactosyl-sphing-4-enine	HMDB
N-(Hexadecanoyl)-1-beta-galactosyl-sphing-4-enine	HMDB

Chemical Formula

C₄₀H₇₇NO₈

Average Molecular Weight

700.0413

Monoisotopic Molecular Weight

699.564918445

IUPAC Name

N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide

Traditional Name

N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27-/t33?,34?,35-,37+,38+,39-,40-/m1/s1

InChI Key

VJLLLMIZEJJZTE-DQVPDRNHSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

All Tissues (HMDB: HMDB0010708)

Cellular substructure

Membrane (HMDB: HMDB0010708)
Extracellular (HMDB: HMDB0010708)

Source

Exogenous

Exogenous (HMDB: HMDB0010708)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0010708)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Sphingolipid Metabolism (HMDB: HMDB0010708)

Disease pathway

Globoid Cell Leukodystrophy (HMDB: HMDB0010708)
Metachromatic Leukodystrophy (MLD) (PathBank: SMP0120738)
Krabbe Disease (PathBank: SMP0120810)
Fabry Disease (PathBank: SMP0120809)
Gaucher Disease (PathBank: SMP0120481)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	7.7	ALOGPS
logP	9.09	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	0.019	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.71 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	198.19 m³·mol⁻¹	ChemAxon
Polarizability	87.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	275.045	31661259
DarkChem	[M-H]-	271.206	31661259
DeepCCS	[M+H]+	273.506	30932474
DeepCCS	[M-H]-	271.682	30932474
DeepCCS	[M-2H]-	304.926	30932474
DeepCCS	[M+Na]+	279.112	30932474
AllCCS	[M+H]+	281.2	32859911
AllCCS	[M+H-H2O]+	281.0	32859911
AllCCS	[M+NH4]+	281.3	32859911
AllCCS	[M+Na]+	281.3	32859911
AllCCS	[M-H]-	269.8	32859911
AllCCS	[M+Na-2H]-	274.2	32859911
AllCCS	[M+HCOO]-	279.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Galactosylceramide (d18:1/16:0)	CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC	3831.4	Standard polar	33892256
Galactosylceramide (d18:1/16:0)	CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC	4808.2	Standard non polar	33892256
Galactosylceramide (d18:1/16:0)	CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC	5411.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylceramide (d18:1/16:0) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 20V, Positive-QTOF	splash10-01q9-0030009000-1282a249578ef3221467	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 20V, Positive-QTOF	splash10-01q9-0030009010-332e724e00f7ab11142c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 10V, Positive-QTOF	splash10-0gx0-0100659300-d2cbd2dd6da8dbaa9059	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 20V, Positive-QTOF	splash10-0229-0350493000-0868daf2869165821a1f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 40V, Positive-QTOF	splash10-03dm-3980230000-15ecbee9ee334060b380	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 10V, Negative-QTOF	splash10-0002-1300259000-2ac083e72ea2f4fd8e25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 20V, Negative-QTOF	splash10-03gi-4930455000-644c996c644cb72ca5ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 40V, Negative-QTOF	splash10-052f-9331000000-e833827c8f7d7ca3c897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 10V, Positive-QTOF	splash10-0udi-3100095800-caef332a980acf7e4187	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 20V, Positive-QTOF	splash10-0fk9-2220193200-c8dd5cfe42a5062a250d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 40V, Positive-QTOF	splash10-000x-7191210000-3f1adb45d7f91a2684b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 10V, Negative-QTOF	splash10-0002-0000009000-2978eacc43b2095a745c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 20V, Negative-QTOF	splash10-0002-3100139000-c6d87f301eff13e5888d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/16:0) 40V, Negative-QTOF	splash10-052k-8293300000-a386569d1b8551f01a57	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
Starch and sucrose metabolism	Not Available
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available
Metachromatic Leukodystrophy (MLD)		Not Available
Fabry disease		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027858

KNApSAcK ID

Not Available

Chemspider ID

24765744

KEGG Compound ID

C02686

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480652

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

GALSIDE_HS

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Wang J, Guillaume J, Pauwels N, Van Calenbergh S, Van Rhijn I, Zajonc DM: Crystal structures of bovine CD1d reveal altered alphaGalCer presentation and a restricted A' pocket unable to bind long-chain glycolipids. PLoS One. 2012;7(10):e47989. doi: 10.1371/journal.pone.0047989. Epub 2012 Oct 23. [PubMed:23110152 ]
Okamoto Y, Fujikawa A, Kurosaki M, Yamasaki K, Sakurai D, Horiguchi S, Nakayama T: Nasal submucosal administration of antigen-presenting cells induces effective immunological responses in cancer immunotherapy. Adv Otorhinolaryngol. 2011;72:149-52. doi: 10.1159/000324775. Epub 2011 Aug 18. [PubMed:21865716 ]
Lopez-Sagaseta J, Kung JE, Savage PB, Gumperz J, Adams EJ: The molecular basis for recognition of CD1d/alpha-galactosylceramide by a human non-Valpha24 T cell receptor. PLoS Biol. 2012;10(10):e1001412. doi: 10.1371/journal.pbio.1001412. Epub 2012 Oct 23. [PubMed:23109910 ]
Tonti E, Fedeli M, Napolitano A, Iannacone M, von Andrian UH, Guidotti LG, Abrignani S, Casorati G, Dellabona P: Follicular helper NKT cells induce limited B cell responses and germinal center formation in the absence of CD4(+) T cell help. J Immunol. 2012 Apr 1;188(7):3217-22. doi: 10.4049/jimmunol.1103501. Epub 2012 Feb 29. [PubMed:22379027 ]
Freigang S, Landais E, Zadorozhny V, Kain L, Yoshida K, Liu Y, Deng S, Palinski W, Savage PB, Bendelac A, Teyton L: Scavenger receptors target glycolipids for natural killer T cell activation. J Clin Invest. 2012 Nov;122(11):3943-54. doi: 10.1172/JCI62267. Epub 2012 Oct 15. [PubMed:23064364 ]
Yang JQ, Kim PJ, Singh RR: Brief treatment with iNKT cell ligand alpha-galactosylceramide confers a long-term protection against lupus. J Clin Immunol. 2012 Feb;32(1):106-13. doi: 10.1007/s10875-011-9590-y. Epub 2011 Oct 15. [PubMed:22002593 ]
Patel O, Pellicci DG, Uldrich AP, Sullivan LC, Bhati M, McKnight M, Richardson SK, Howell AR, Mallevaey T, Zhang J, Bedel R, Besra GS, Brooks AG, Kjer-Nielsen L, McCluskey J, Porcelli SA, Gapin L, Rossjohn J, Godfrey DI: Vbeta2 natural killer T cell antigen receptor-mediated recognition of CD1d-glycolipid antigen. Proc Natl Acad Sci U S A. 2011 Nov 22;108(47):19007-12. doi: 10.1073/pnas.1109066108. Epub 2011 Nov 7. [PubMed:22065767 ]
Detre C, Keszei M, Garrido-Mesa N, Kis-Toth K, Castro W, Agyemang AF, Veerapen N, Besra GS, Carroll MC, Tsokos GC, Wang N, Leadbetter EA, Terhorst C: SAP expression in invariant NKT cells is required for cognate help to support B-cell responses. Blood. 2012 Jul 5;120(1):122-9. doi: 10.1182/blood-2011-11-395913. Epub 2012 May 21. [PubMed:22613797 ]
Tyznik AJ, Farber E, Girardi E, Birkholz A, Li Y, Chitale S, So R, Arora P, Khurana A, Wang J, Porcelli SA, Zajonc DM, Kronenberg M, Howell AR: Glycolipids that elicit IFN-gamma-biased responses from natural killer T cells. Chem Biol. 2011 Dec 23;18(12):1620-30. doi: 10.1016/j.chembiol.2011.10.015. [PubMed:22195564 ]
Nagy L: Would eating carrots protect your liver? A new role involving NKT cells for retinoic acid in hepatitis. Eur J Immunol. 2012 Jul;42(7):1677-80. doi: 10.1002/eji.201242705. [PubMed:22806070 ]
Choi DH, Kim KS, Yang SH, Chung DH, Song B, Sprent J, Cho JH, Sung YC: Dendritic cell internalization of alpha-galactosylceramide from CD8 T cells induces potent antitumor CD8 T-cell responses. Cancer Res. 2011 Dec 15;71(24):7442-51. doi: 10.1158/0008-5472.CAN-11-1459. Epub 2011 Oct 25. [PubMed:22028323 ]
Yu ED, Girardi E, Wang J, Mac TT, Yu KO, Van Calenbergh S, Porcelli SA, Zajonc DM: Structural basis for the recognition of C20:2-alphaGalCer by the invariant natural killer T cell receptor-like antibody L363. J Biol Chem. 2012 Jan 6;287(2):1269-78. doi: 10.1074/jbc.M111.308783. Epub 2011 Nov 22. [PubMed:22110136 ]
Kim YJ, Han SH, Kang HW, Lee JM, Kim YS, Seo JH, Seong YK, Ko HJ, Choi TH, Moon C, Kang CY: NKT ligand-loaded, antigen-expressing B cells function as long-lasting antigen presenting cells in vivo. Cell Immunol. 2011;270(2):135-44. doi: 10.1016/j.cellimm.2011.04.006. Epub 2011 Apr 22. [PubMed:21741036 ]
Chen Q, Ross AC: All-trans-retinoic acid and the glycolipid alpha-galactosylceramide combined reduce breast tumor growth and lung metastasis in a 4T1 murine breast tumor model. Nutr Cancer. 2012;64(8):1219-27. doi: 10.1080/01635581.2012.718404. [PubMed:23163850 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 70 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Galactocerebrosidase

General function:: Involved in galactosylceramidase activity
Specific function:: Hydrolyzes the galactose ester bonds of galactosylceramide, galactosylsphingosine, lactosylceramide, and monogalactosyldiglyceride. Enzyme with very low activity responsible for the lysosomal catabolism of galactosylceramide, a major lipid in myelin, kidney and epithelial cells of small intestine and colon.
Gene Name:: GALC
Uniprot ID:: P54803
Molecular weight:: 77062.86

Enzyme Details

2. Arylsulfatase D

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ARSD
Uniprot ID:: P51689
Molecular weight:: 64859.3

Enzyme Details

3. Sialidase-2

General function:: Involved in exo-alpha-sialidase activity
Specific function:: Hydrolyzes sialylated compounds.
Gene Name:: NEU2
Uniprot ID:: Q9Y3R4
Molecular weight:: Not Available

Enzyme Details

4. 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

5. Arylsulfatase A

General function:: Involved in catalytic activity
Specific function:: Hydrolyzes cerebroside sulfate.
Gene Name:: ARSA
Uniprot ID:: P15289
Molecular weight:: 53805.87

Enzyme Details

6. Sialidase-4

General function:: Involved in exo-alpha-sialidase activity
Specific function:: May function in lysosomal catabolism of sialylated glycoconjugates. Has sialidase activity towards synthetic substrates, such as 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid (4-MU-NANA or 4MU-NeuAc). Has a broad substrate specificity being active on glycoproteins, oligosaccharides and sialylated glycolipids.
Gene Name:: NEU4
Uniprot ID:: Q8WWR8
Molecular weight:: Not Available

Enzyme Details

7. Arylsulfatase E

General function:: Involved in catalytic activity
Specific function:: May be essential for the correct composition of cartilage and bone matrix during development. Has no activity toward steroid sulfates
Gene Name:: ARSE
Uniprot ID:: P51690
Molecular weight:: 65668.4

Enzyme Details

8. 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

9. 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

10. Alpha-galactosidase A

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: GLA
Uniprot ID:: P06280
Molecular weight:: Not Available

Only showing the first 10 proteins. There are 70 proteins in total.

Show all enzymes and transporters

Showing metabocard for Galactosylceramide (d18:1/16:0) (HMDB0010708)

MOL for HMDB0010708 (Galactosylceramide (d18:1/16:0))

3D MOL for HMDB0010708 (Galactosylceramide (d18:1/16:0))

3D SDF for HMDB0010708 (Galactosylceramide (d18:1/16:0))

3D-SDF for HMDB0010708 (Galactosylceramide (d18:1/16:0))

PDB for HMDB0010708 (Galactosylceramide (d18:1/16:0))

3D PDB for HMDB0010708 (Galactosylceramide (d18:1/16:0))

SMILES for HMDB0010708 (Galactosylceramide (d18:1/16:0))

INCHI for HMDB0010708 (Galactosylceramide (d18:1/16:0))

Structure for HMDB0010708 (Galactosylceramide (d18:1/16:0))

3D Structure for HMDB0010708 (Galactosylceramide (d18:1/16:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes