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Showing metabocard for Galactosylceramide (d18:1/24:1(15Z)) (HMDB0010712)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (70) Show 70 proteinsXML
enzymes (70) Show 70 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-26 14:11:48 UTC
Update Date2022-03-07 02:51:02 UTC
HMDB IDHMDB0010712
Secondary Accession Numbers
  • HMDB10712
Metabolite Identification
Common NameGalactosylceramide (d18:1/24:1(15Z))
DescriptionGalactosylceramides (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
Data?1582752864
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010712 (Galactosylceramide (d18:1/24:1(15Z)))


  Mrv0541 02241201172D          

 57 57  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0010712 (Galactosylceramide (d18:1/24:1(15Z)))

HMDB0010712
     RDKit          3D
Galactosylceramide (d18:1/24:1(15Z))
148148  0  0  0  0  0  0  0  0999 V2000
  -18.2954    2.7292    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8509    1.5729    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3606    0.5633   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2417    0.7938    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2164    0.7847    1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2153   -0.2415    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6596   -2.0846   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6311    0.5562    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.6073   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -1.2728    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -0.1457    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -2.5519    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -2.8485   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.1847   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4700   -0.8632   -4.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.2357   -4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.6649   -3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.0412   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -1.5396   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    0.4617    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -1.0930    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -0.7077    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2507    5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -1.5042    4.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -0.0353    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -2.1697    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -2.3308    6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -4.2121    4.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.9075    4.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -4.6249    4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -3.2674    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -3.2518    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.4259   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    1.6793   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    0.4831    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.3788    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439   -1.6486   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -0.5832   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    0.2165   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311    1.3160   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5770    0.3875    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8989    0.8595   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3385   -1.2663    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018   -2.0259    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694   -2.6756   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368   -1.8422   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418   -1.0238   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2394    0.2472   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -0.3109    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174   -1.6456    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3324   -0.0380   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4139    0.3780    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6715    2.0303    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5308    1.7508   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8697    2.4228   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0554    2.7085   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1273    4.3457   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0564    4.0516   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895    6.1005   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2999    5.0550   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3956    4.4234   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1709    6.2535   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0864    5.1350    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 56145  1  0
 57146  1  0
 57147  1  0
 57148  1  0
M  END
Download

3D SDF for HMDB0010712 (Galactosylceramide (d18:1/24:1(15Z)))


  Mrv0541 02241201172D          

 57 57  0  0  1  0            999 V2000
    9.6078   -6.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7535   -5.5387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7542   -6.3639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0330   -6.7764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0404   -5.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3200   -6.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3283   -5.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4672   -6.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337   -7.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6152   -5.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097   -4.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684   -5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1837   -5.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8973   -5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984   -4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1845   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6120   -5.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3263   -5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3259   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6134   -3.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1855   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9005   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6139   -3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3295   -2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0429   -3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7584   -2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4718   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1873   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9007   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162   -2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3296   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0452   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7586   -3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4742   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0409   -5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7552   -5.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4699   -5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   -5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8988   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6131   -5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3277   -5.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0421   -5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7567   -5.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4710   -5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1857   -5.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9000   -5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6146   -5.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3290   -5.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0436   -5.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0439   -6.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7586   -6.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7589   -7.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4736   -8.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4740   -8.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1886   -9.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1859  -10.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8990  -10.4828    0.0000 C   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
  4  9  1  1  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 10  1  1  0  0  0
 11 10  1  0  0  0  0
  2 12  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 14  1  0  0  0  0
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 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 33  1  0  0  0  0
 35 18  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
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010712

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35-/t41?,42?,43-,45+,46+,47-,48-/m1/s1

> <INCHI_KEY>
WBOZIXHPUPAOIA-DFJDAMKWSA-N

> <FORMULA>
C48H91NO8

> <MOLECULAR_WEIGHT>
810.238

> <EXACT_MASS>
809.674468893

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
103.52428401991787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15Z)-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]tetracos-15-enamide

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
12.289147161333336

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374330051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454894

> <JCHEM_PKA_STRONGEST_BASIC>
0.019398339135440534

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
236.11360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0010712 (Galactosylceramide (d18:1/24:1(15Z)))

HMDB0010712
     RDKit          3D
Galactosylceramide (d18:1/24:1(15Z))
148148  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0010712 (Galactosylceramide (d18:1/24:1(15Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      17.935 -12.640   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.940 -10.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.941 -11.879   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.595 -12.649   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.609  -9.564   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.264 -11.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.279 -10.330   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.272 -12.654   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      20.596 -14.190   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.948  -9.555   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.938  -7.951   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.274  -9.571   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.610 -10.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.942  -9.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.944  -8.025   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.611  -7.253   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      27.276 -10.334   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      28.609  -9.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.608  -8.024   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.278  -7.257   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.613  -5.713   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.948  -4.945   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.279  -5.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.615  -4.952   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.947  -5.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.282  -4.959   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.614  -5.732   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.950  -4.966   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.281  -5.739   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.617  -4.972   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.949  -5.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.284  -4.979   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.616  -5.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.952  -4.986   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.943 -10.333   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.276  -9.563   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.610 -10.332   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.944  -9.561   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.278 -10.331   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.611  -9.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.945 -10.330   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.279  -9.559   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.613 -10.329   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.946  -9.558   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.280 -10.328   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.613  -9.557   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.947 -10.326   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.281  -9.556   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.615 -10.325   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.615 -11.865   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      49.949 -12.635   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      49.950 -14.175   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      51.284 -14.944   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.285 -16.484   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      52.619 -17.253   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      52.614 -18.793   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      53.945 -19.568   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3    5   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    9    6                                                  
CONECT    5    2    7                                                       
CONECT    6    4    7    1                                                  
CONECT    7    5    6   10                                                  
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    7   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   21                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   16   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   34                                                       
CONECT   34   33                                                            
CONECT   35   18   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   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END
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3D PDB for HMDB0010712 (Galactosylceramide (d18:1/24:1(15Z)))

COMPND    HMDB0010712
HETATM    1  C1  UNL     1     -18.295   2.729   2.267  1.00  0.00           C  
HETATM    2  C2  UNL     1     -17.488   2.916   1.020  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.851   1.573   0.648  1.00  0.00           C  
HETATM    4  C4  UNL     1     -16.047   1.776  -0.598  1.00  0.00           C  
HETATM    5  C5  UNL     1     -15.361   0.563  -1.122  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.390  -0.092  -0.207  1.00  0.00           C  
HETATM    7  C7  UNL     1     -13.242   0.794   0.230  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.328  -0.039   1.146  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.216   0.785   1.600  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.954   0.561   1.385  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.484  -0.606   0.623  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.676  -0.166  -0.601  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.197  -1.368  -1.385  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.381  -0.909  -2.590  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.167  -0.121  -2.123  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.256  -0.971  -1.279  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.091  -0.121  -0.779  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.134  -0.896   0.031  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.419  -2.045  -0.522  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.450  -1.868  -1.646  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.929  -1.377  -2.934  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.908  -1.244  -4.037  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.257  -0.382  -3.744  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.243  -0.845  -2.785  1.00  0.00           C  
HETATM   25  O1  UNL     1       1.455  -2.096  -2.620  1.00  0.00           O  
HETATM   26  N1  UNL     1       2.042   0.019  -1.964  1.00  0.00           N  
HETATM   27  C25 UNL     1       3.038  -0.549  -1.034  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.276  -0.600   0.306  1.00  0.00           C  
HETATM   29  O2  UNL     1       3.017  -1.143   1.320  1.00  0.00           O  
HETATM   30  C27 UNL     1       2.337  -1.201   2.538  1.00  0.00           C  
HETATM   31  O3  UNL     1       2.865  -0.454   3.511  1.00  0.00           O  
HETATM   32  C28 UNL     1       3.718  -0.963   4.417  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.114  -1.036   3.865  1.00  0.00           C  
HETATM   34  O4  UNL     1       5.110  -1.852   2.743  1.00  0.00           O  
HETATM   35  C30 UNL     1       3.337  -2.347   4.907  1.00  0.00           C  
HETATM   36  O5  UNL     1       4.219  -3.296   4.462  1.00  0.00           O  
HETATM   37  C31 UNL     1       1.911  -2.656   4.451  1.00  0.00           C  
HETATM   38  O6  UNL     1       1.567  -3.929   4.839  1.00  0.00           O  
HETATM   39  C32 UNL     1       1.973  -2.578   2.944  1.00  0.00           C  
HETATM   40  O7  UNL     1       0.788  -3.032   2.362  1.00  0.00           O  
HETATM   41  C33 UNL     1       4.126   0.477  -0.849  1.00  0.00           C  
HETATM   42  O8  UNL     1       4.756   0.850  -2.020  1.00  0.00           O  
HETATM   43  C34 UNL     1       5.005   0.242   0.299  1.00  0.00           C  
HETATM   44  C35 UNL     1       6.215  -0.241   0.155  1.00  0.00           C  
HETATM   45  C36 UNL     1       6.909  -0.624  -1.070  1.00  0.00           C  
HETATM   46  C37 UNL     1       8.150   0.270  -1.183  1.00  0.00           C  
HETATM   47  C38 UNL     1       9.077   0.085  -0.051  1.00  0.00           C  
HETATM   48  C39 UNL     1       9.681  -1.277   0.113  1.00  0.00           C  
HETATM   49  C40 UNL     1      10.511  -1.700  -1.072  1.00  0.00           C  
HETATM   50  C41 UNL     1      11.669  -0.740  -1.304  1.00  0.00           C  
HETATM   51  C42 UNL     1      12.597  -0.663  -0.154  1.00  0.00           C  
HETATM   52  C43 UNL     1      13.700   0.320  -0.425  1.00  0.00           C  
HETATM   53  C44 UNL     1      13.211   1.723  -0.641  1.00  0.00           C  
HETATM   54  C45 UNL     1      14.368   2.686  -0.869  1.00  0.00           C  
HETATM   55  C46 UNL     1      13.740   4.059  -1.060  1.00  0.00           C  
HETATM   56  C47 UNL     1      14.745   5.142  -1.285  1.00  0.00           C  
HETATM   57  C48 UNL     1      15.683   5.243  -0.092  1.00  0.00           C  
HETATM   58  H1  UNL     1     -18.758   1.713   2.315  1.00  0.00           H  
HETATM   59  H2  UNL     1     -17.626   2.887   3.133  1.00  0.00           H  
HETATM   60  H3  UNL     1     -19.098   3.513   2.331  1.00  0.00           H  
HETATM   61  H4  UNL     1     -18.103   3.191   0.134  1.00  0.00           H  
HETATM   62  H5  UNL     1     -16.713   3.663   1.205  1.00  0.00           H  
HETATM   63  H6  UNL     1     -16.191   1.287   1.515  1.00  0.00           H  
HETATM   64  H7  UNL     1     -17.624   0.801   0.527  1.00  0.00           H  
HETATM   65  H8  UNL     1     -16.763   2.112  -1.395  1.00  0.00           H  
HETATM   66  H9  UNL     1     -15.342   2.642  -0.459  1.00  0.00           H  
HETATM   67  H10 UNL     1     -16.158  -0.198  -1.346  1.00  0.00           H  
HETATM   68  H11 UNL     1     -14.861   0.848  -2.079  1.00  0.00           H  
HETATM   69  H12 UNL     1     -13.928  -0.951  -0.747  1.00  0.00           H  
HETATM   70  H13 UNL     1     -14.893  -0.528   0.680  1.00  0.00           H  
HETATM   71  H14 UNL     1     -12.696   1.181  -0.647  1.00  0.00           H  
HETATM   72  H15 UNL     1     -13.570   1.667   0.832  1.00  0.00           H  
HETATM   73  H16 UNL     1     -13.012  -0.282   2.024  1.00  0.00           H  
HETATM   74  H17 UNL     1     -12.099  -1.004   0.704  1.00  0.00           H  
HETATM   75  H18 UNL     1     -11.485   1.688   2.182  1.00  0.00           H  
HETATM   76  H19 UNL     1      -9.224   1.292   1.807  1.00  0.00           H  
HETATM   77  H20 UNL     1      -8.719  -1.114   1.288  1.00  0.00           H  
HETATM   78  H21 UNL     1     -10.209  -1.369   0.384  1.00  0.00           H  
HETATM   79  H22 UNL     1      -7.866   0.513  -0.289  1.00  0.00           H  
HETATM   80  H23 UNL     1      -9.374   0.436  -1.227  1.00  0.00           H  
HETATM   81  H24 UNL     1      -9.093  -1.881  -1.788  1.00  0.00           H  
HETATM   82  H25 UNL     1      -7.660  -2.085  -0.748  1.00  0.00           H  
HETATM   83  H26 UNL     1      -7.036  -1.805  -3.103  1.00  0.00           H  
HETATM   84  H27 UNL     1      -8.005  -0.254  -3.194  1.00  0.00           H  
HETATM   85  H28 UNL     1      -5.577   0.112  -3.059  1.00  0.00           H  
HETATM   86  H29 UNL     1      -6.422   0.855  -1.675  1.00  0.00           H  
HETATM   87  H30 UNL     1      -4.822  -1.804  -1.866  1.00  0.00           H  
HETATM   88  H31 UNL     1      -5.766  -1.411  -0.405  1.00  0.00           H  
HETATM   89  H32 UNL     1      -4.631   0.556   0.018  1.00  0.00           H  
HETATM   90  H33 UNL     1      -3.721   0.607  -1.474  1.00  0.00           H  
HETATM   91  H34 UNL     1      -3.699  -1.273   0.943  1.00  0.00           H  
HETATM   92  H35 UNL     1      -2.402  -0.146   0.463  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.894  -2.552   0.364  1.00  0.00           H  
HETATM   94  H37 UNL     1      -3.193  -2.848  -0.796  1.00  0.00           H  
HETATM   95  H38 UNL     1      -0.599  -1.185  -1.273  1.00  0.00           H  
HETATM   96  H39 UNL     1      -0.968  -2.887  -1.780  1.00  0.00           H  
HETATM   97  H40 UNL     1      -2.727  -2.092  -3.312  1.00  0.00           H  
HETATM   98  H41 UNL     1      -2.485  -0.402  -2.904  1.00  0.00           H  
HETATM   99  H42 UNL     1      -0.630  -2.282  -4.328  1.00  0.00           H  
HETATM  100  H43 UNL     1      -1.470  -0.863  -4.943  1.00  0.00           H  
HETATM  101  H44 UNL     1       0.807  -0.236  -4.730  1.00  0.00           H  
HETATM  102  H45 UNL     1      -0.031   0.665  -3.470  1.00  0.00           H  
HETATM  103  H46 UNL     1       1.882   1.041  -2.061  1.00  0.00           H  
HETATM  104  H47 UNL     1       3.327  -1.540  -1.349  1.00  0.00           H  
HETATM  105  H48 UNL     1       2.076   0.462   0.556  1.00  0.00           H  
HETATM  106  H49 UNL     1       1.317  -1.093   0.122  1.00  0.00           H  
HETATM  107  H50 UNL     1       1.323  -0.708   2.278  1.00  0.00           H  
HETATM  108  H51 UNL     1       3.794  -0.251   5.300  1.00  0.00           H  
HETATM  109  H52 UNL     1       5.828  -1.504   4.578  1.00  0.00           H  
HETATM  110  H53 UNL     1       5.482  -0.035   3.524  1.00  0.00           H  
HETATM  111  H54 UNL     1       6.022  -2.170   2.535  1.00  0.00           H  
HETATM  112  H55 UNL     1       3.331  -2.331   6.005  1.00  0.00           H  
HETATM  113  H56 UNL     1       3.964  -4.212   4.666  1.00  0.00           H  
HETATM  114  H57 UNL     1       1.211  -1.908   4.857  1.00  0.00           H  
HETATM  115  H58 UNL     1       1.957  -4.625   4.229  1.00  0.00           H  
HETATM  116  H59 UNL     1       2.825  -3.267   2.664  1.00  0.00           H  
HETATM  117  H60 UNL     1       1.041  -3.252   1.407  1.00  0.00           H  
HETATM  118  H61 UNL     1       3.536   1.426  -0.560  1.00  0.00           H  
HETATM  119  H62 UNL     1       5.268   1.679  -1.832  1.00  0.00           H  
HETATM  120  H63 UNL     1       4.641   0.483   1.330  1.00  0.00           H  
HETATM  121  H64 UNL     1       6.764  -0.379   1.114  1.00  0.00           H  
HETATM  122  H65 UNL     1       7.344  -1.649  -0.870  1.00  0.00           H  
HETATM  123  H66 UNL     1       6.389  -0.583  -2.010  1.00  0.00           H  
HETATM  124  H67 UNL     1       8.608   0.216  -2.183  1.00  0.00           H  
HETATM  125  H68 UNL     1       7.731   1.316  -1.098  1.00  0.00           H  
HETATM  126  H69 UNL     1       8.577   0.388   0.889  1.00  0.00           H  
HETATM  127  H70 UNL     1       9.899   0.859  -0.159  1.00  0.00           H  
HETATM  128  H71 UNL     1      10.338  -1.266   0.991  1.00  0.00           H  
HETATM  129  H72 UNL     1       8.902  -2.026   0.314  1.00  0.00           H  
HETATM  130  H73 UNL     1      10.969  -2.676  -0.828  1.00  0.00           H  
HETATM  131  H74 UNL     1       9.937  -1.842  -2.005  1.00  0.00           H  
HETATM  132  H75 UNL     1      12.242  -1.024  -2.212  1.00  0.00           H  
HETATM  133  H76 UNL     1      11.239   0.247  -1.517  1.00  0.00           H  
HETATM  134  H77 UNL     1      12.107  -0.311   0.786  1.00  0.00           H  
HETATM  135  H78 UNL     1      13.117  -1.646   0.054  1.00  0.00           H  
HETATM  136  H79 UNL     1      14.332  -0.038  -1.270  1.00  0.00           H  
HETATM  137  H80 UNL     1      14.414   0.378   0.449  1.00  0.00           H  
HETATM  138  H81 UNL     1      12.671   2.030   0.288  1.00  0.00           H  
HETATM  139  H82 UNL     1      12.531   1.751  -1.511  1.00  0.00           H  
HETATM  140  H83 UNL     1      14.870   2.423  -1.820  1.00  0.00           H  
HETATM  141  H84 UNL     1      15.055   2.708  -0.016  1.00  0.00           H  
HETATM  142  H85 UNL     1      13.127   4.346  -0.195  1.00  0.00           H  
HETATM  143  H86 UNL     1      13.056   4.052  -1.939  1.00  0.00           H  
HETATM  144  H87 UNL     1      14.190   6.101  -1.316  1.00  0.00           H  
HETATM  145  H88 UNL     1      15.300   5.055  -2.233  1.00  0.00           H  
HETATM  146  H89 UNL     1      16.396   4.423  -0.148  1.00  0.00           H  
HETATM  147  H90 UNL     1      16.171   6.253  -0.076  1.00  0.00           H  
HETATM  148  H91 UNL     1      15.086   5.135   0.831  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   95   96
CONECT   21   22   97   98
CONECT   22   23   99  100
CONECT   23   24  101  102
CONECT   24   25   25   26
CONECT   26   27  103
CONECT   27   28   41  104
CONECT   28   29  105  106
CONECT   29   30
CONECT   30   31   39  107
CONECT   31   32
CONECT   32   33   35  108
CONECT   33   34  109  110
CONECT   34  111
CONECT   35   36   37  112
CONECT   36  113
CONECT   37   38   39  114
CONECT   38  115
CONECT   39   40  116
CONECT   40  117
CONECT   41   42   43  118
CONECT   42  119
CONECT   43   44   44  120
CONECT   44   45  121
CONECT   45   46  122  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50   51  132  133
CONECT   51   52  134  135
CONECT   52   53  136  137
CONECT   53   54  138  139
CONECT   54   55  140  141
CONECT   55   56  142  143
CONECT   56   57  144  145
CONECT   57  146  147  148
END
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SMILES for HMDB0010712 (Galactosylceramide (d18:1/24:1(15Z)))

CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0010712 (Galactosylceramide (d18:1/24:1(15Z)))

InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35-/t41?,42?,43-,45+,46+,47-,48-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-GalCerHMDB
alpha-GalCerHMDB
CerebrosideHMDB
D-Galactosyl-N-acylsphingosineHMDB
D-GalactosylceramideHMDB
delta-Galactosyl-N-acylsphingosineHMDB
delta-GalactosylceramideHMDB
Gal-b-cerHMDB
Gal-beta-1-1'cerHMDB
Gal-beta-cerHMDB
GalactocerebrosideHMDB
GalactosylceramideHMDB
GalCerHMDB
N-(15Z-Tetracosenoyl)-1-b-galactosyl-sphing-4-enineHMDB
N-(15Z-Tetracosenoyl)-1-beta-galactosyl-sphing-4-enineHMDB
(15Z)-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]tetracos-15-enimidateHMDB
Chemical FormulaC48H91NO8
Average Molecular Weight810.238
Monoisotopic Molecular Weight809.674468893
IUPAC Name(15Z)-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]tetracos-15-enamide
Traditional Name(15Z)-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]tetracos-15-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35-/t41?,42?,43-,45+,46+,47-,48-/m1/s1
InChI KeyWBOZIXHPUPAOIA-DFJDAMKWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosyl-N-acylsphingosines
Alternative Parents
Substituents
  • Glycosyl-n-acylsphingosine
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • Fatty acyl
  • Monosaccharide
  • N-acyl-amine
  • Oxane
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00024 g/LALOGPS
logP9.12ALOGPS
logP12.29ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)0.019ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.71 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity236.11 m³·mol⁻¹ChemAxon
Polarizability103.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+303.17930932474
DeepCCS[M-H]-301.35430932474
DeepCCS[M-2H]-335.20830932474
DeepCCS[M+Na]+308.97930932474
AllCCS[M+H]+301.232859911
AllCCS[M+H-H2O]+301.232859911
AllCCS[M+NH4]+301.132859911
AllCCS[M+Na]+301.132859911
AllCCS[M-H]-286.832859911
AllCCS[M+Na-2H]-292.232859911
AllCCS[M+HCOO]-298.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Galactosylceramide (d18:1/24:1(15Z))CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC4032.7Standard polar33892256
Galactosylceramide (d18:1/24:1(15Z))CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC5338.0Standard non polar33892256
Galactosylceramide (d18:1/24:1(15Z))CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC6208.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) 10V, Negative-QTOFsplash10-0a4i-0000000090-f50e2b4ec00e9f49c1fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) 20V, Negative-QTOFsplash10-0a4i-7210104790-bdf0c08b1ba9b4e32f672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) 40V, Negative-QTOFsplash10-0a4i-9415320000-a289b61abf581d8881ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) 10V, Positive-QTOFsplash10-03di-2002009560-655411d55f2feb31a3de2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) 20V, Positive-QTOFsplash10-01q9-2100009310-662ca4397c6119825e932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/24:1(15Z)) 40V, Positive-QTOFsplash10-0006-9500004000-9ff06df0fe9afa39b9ea2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
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 IDFDB027862
KNApSAcK IDNot Available
Chemspider ID24765748
KEGG Compound IDC02686
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480656
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. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. 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 ]
  11. 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 ]
  12. 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 ]
  13. 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 ]
  14. 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 ]
  15. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  16. 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 ]
  17. 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 ]
  18. 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 ]
  19. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  20. 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 ]
  21. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  22. 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