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Showing metabocard for Galactosylceramide (d18:1/14:0) (HMDB0012321)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (62) Show 62 proteinsXML
enzymes (62) Show 62 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-30 13:46:58 UTC
Update Date2022-03-07 02:51:22 UTC
HMDB IDHMDB0012321
Secondary Accession Numbers
  • HMDB12321
Metabolite Identification
Common NameGalactosylceramide (d18:1/14:0)
DescriptionGalactosylceramide (GalCer) is a non-acidic monoglycosphingolipid, i.e. a sphingolipid with one carbohydrate moiety attached to a ceramide unit. It is 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?1582753041
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012321 (Galactosylceramide (d18:1/14:0))


  Mrv0541 02241203562D          

 47 47  0  0  1  0            999 V2000
    8.9343   -8.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0800   -7.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0807   -8.2888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3595   -8.7014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3669   -7.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465   -8.2864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6548   -7.4589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7938   -8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602   -9.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -6.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949   -7.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5103   -7.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2239   -7.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2249   -6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110   -5.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9385   -7.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9398   -5.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120   -4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2270   -4.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404   -4.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6559   -4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3693   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0849   -4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7983   -4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5139   -4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2273   -4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9428   -4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6562   -5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3717   -4.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0851   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8007   -4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9412   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2267   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5122   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7978   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3688   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6543   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9398   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2253   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7964   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0819   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3674   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6529   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6529   -6.2237    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
  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
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
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 19 16  2  0  0  0  0
 20 19  1  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
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 25 24  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
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 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 17  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
Download

3D MOL for HMDB0012321 (Galactosylceramide (d18:1/14:0))

HMDB0012321
     RDKit          3D
Galactosylceramide (d18:1/14:0)
120120  0  0  0  0  0  0  0  0999 V2000
    8.3402    6.2915   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897    6.0571   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    4.6370   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611    4.3768    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    4.6136    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    3.7069   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819    2.2537   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    1.4075   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -0.0616   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.4992    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.2407    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.6678    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -2.0233    2.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -3.2608    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -3.6393    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -2.7420    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -2.6955   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.2075    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -4.3922   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -5.5433    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -6.5399   -0.7348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5608   -7.4935   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -8.5423    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7998   -8.1757    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -9.3285    2.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -9.3220   -0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4138  -10.4608   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -8.4506   -1.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0891   -8.7409   -0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -6.9900   -1.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9697   -6.5145   -2.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -2.1534   -0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -1.7033    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -2.2061    1.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.6367   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -0.3140   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.2129    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    0.4721    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    1.4774    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    2.8209    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    3.7291   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7531    3.8897    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4689    4.8141   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983    6.1907   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6341    7.0475   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0871    7.1587   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200    7.7678   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814    5.5057   -3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169    7.3037   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    6.0925   -3.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222    6.3106   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    6.7364   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3980    4.4681   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    3.9711   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    5.0909    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283    3.3363    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    5.6677    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3257    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019    3.8934   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    3.9092   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    1.9864   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    2.0430    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.6477   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    1.6515   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239   -0.3067   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.6172   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0129    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -1.5810    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.5071    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.9095    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    0.0208    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -0.2325    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -2.1612    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845   -1.9596    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -4.1650    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -4.7459    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -1.6834    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -2.8151   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -3.3663    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -4.5473   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -4.1266   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -6.0989   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -9.2105    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -7.8219    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -7.3485    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -9.8883    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -9.6072   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164  -11.0458    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -8.8550   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -8.3258   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -6.4852   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -6.0351   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.7520   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    0.2498   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.9442   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -1.2219   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    0.5005   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -0.3953    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    1.1797    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -0.4724    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.7664    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3053    1.6160    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4061    1.0282   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    3.2159    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    2.7966    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    4.7054   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    3.2589   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259    4.2424    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    2.9002    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3237    4.3613   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5450    4.8549   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9861    6.7099    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8364    6.1868   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581    8.0449   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4953    6.5696   -2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5531    7.8393   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6414    6.2170   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2774    8.1198    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9497    7.0522    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5530    8.6442   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 47118  1  0
 47119  1  0
 47120  1  0
M  END
Download

3D SDF for HMDB0012321 (Galactosylceramide (d18:1/14:0))


  Mrv0541 02241203562D          

 47 47  0  0  1  0            999 V2000
    8.9343   -8.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0800   -7.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0807   -8.2888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3595   -8.7014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3669   -7.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465   -8.2864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6548   -7.4589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7938   -8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602   -9.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -6.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949   -7.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5103   -7.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2239   -7.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2249   -6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110   -5.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9385   -7.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9398   -5.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120   -4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2270   -4.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404   -4.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6559   -4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3693   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0849   -4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7983   -4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5139   -4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2273   -4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9428   -4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6562   -5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3717   -4.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0851   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8007   -4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9412   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2267   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5122   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7978   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3688   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6543   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9398   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2253   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7964   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0819   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3674   -7.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6529   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6529   -6.2237    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
  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
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 19  1  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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 17  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012321

> <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

> <INCHI_IDENTIFIER>
InChI=1S/C38H73NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25-/t31?,32?,33-,35+,36+,37-,38-/m1/s1

> <INCHI_KEY>
BDGGMKFFYWPIFU-RVGPXRCNSA-N

> <FORMULA>
C38H73NO8

> <MOLECULAR_WEIGHT>
671.9881

> <EXACT_MASS>
671.533618317

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
83.41600461980616

> <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]tetradecanamide

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
8.205382168

> <ALOGPS_LOGS>
-5.50

> <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>
188.98700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-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]tetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012321 (Galactosylceramide (d18:1/14:0))

HMDB0012321
     RDKit          3D
Galactosylceramide (d18:1/14:0)
120120  0  0  0  0  0  0  0  0999 V2000
    8.3402    6.2915   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897    6.0571   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    4.6370   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611    4.3768    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    4.6136    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    3.7069   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819    2.2537   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    1.4075   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -0.0616   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.4992    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.2407    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.6678    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -2.0233    2.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -3.2608    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -3.6393    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -2.7420    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -2.6955   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.2075    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -4.3922   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -5.5433    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -6.5399   -0.7348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5608   -7.4935   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -8.5423    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7998   -8.1757    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -9.3285    2.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -9.3220   -0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4138  -10.4608   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -8.4506   -1.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0891   -8.7409   -0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -6.9900   -1.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9697   -6.5145   -2.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -2.1534   -0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -1.7033    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -2.2061    1.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.6367   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -0.3140   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.2129    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    0.4721    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    1.4774    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    2.8209    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    3.7291   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7531    3.8897    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4689    4.8141   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8983    6.1907   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6341    7.0475   -1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0871    7.1587   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200    7.7678   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814    5.5057   -3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169    7.3037   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    6.0925   -3.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222    6.3106   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    6.7364   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3980    4.4681   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    3.9711   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    5.0909    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283    3.3363    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    5.6677    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3257    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019    3.8934   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    3.9092   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    1.9864   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    2.0430    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.6477   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    1.6515   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239   -0.3067   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.6172   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0129    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -1.5810    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.5071    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.9095    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    0.0208    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -0.2325    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -2.1612    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845   -1.9596    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -4.1650    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -4.7459    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -1.6834    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -2.8151   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -3.3663    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -4.5473   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -4.1266   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -6.0989   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -9.2105    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -7.8219    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -7.3485    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -9.8883    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -9.6072   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164  -11.0458    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -8.8550   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -8.3258   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -6.4852   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -6.0351   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.7520   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    0.2498   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.9442   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -1.2219   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    0.5005   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -0.3953    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    1.1797    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -0.4724    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.7664    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3053    1.6160    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4061    1.0282   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633    3.2159    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    2.7966    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    4.7054   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    3.2589   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259    4.2424    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    2.9002    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3237    4.3613   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5450    4.8549   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9861    6.7099    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8364    6.1868   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581    8.0449   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4953    6.5696   -2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5531    7.8393   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6414    6.2170   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2774    8.1198    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9497    7.0522    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5530    8.6442   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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M  END
Download

PDB for HMDB0012321 (Galactosylceramide (d18:1/14:0))

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      16.677 -16.234   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      20.683 -13.932   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.684 -15.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.338 -16.243   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.352 -13.158   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.007 -15.468   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.022 -13.923   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.015 -16.247   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.339 -17.783   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.691 -13.148   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.681 -11.544   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      22.017 -13.164   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.353 -13.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.685 -13.158   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.686 -11.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.354 -10.846   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      26.019 -13.928   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      26.021 -10.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.356  -9.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.690  -8.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.022  -9.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.358  -8.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.689  -9.318   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.025  -8.552   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.357  -9.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.693  -8.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.024  -9.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.360  -8.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.692  -9.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.027  -8.572   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.359  -9.346   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.695  -8.579   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.690 -13.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.357 -13.158   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.023 -13.928   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.689 -13.158   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.355 -13.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.022 -13.158   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.688 -13.928   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.354 -13.158   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.021 -13.928   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.687 -13.158   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.353 -13.928   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.020 -13.158   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.686 -13.928   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.352 -13.158   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      27.352 -11.618   0.000  0.00  0.00           O+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   18                                                  
CONECT   16   15   19                                                       
CONECT   17   14   46                                                       
CONECT   18   15                                                            
CONECT   19   16   20                                                       
CONECT   20   19   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                                                            
CONECT   33   34                                                            
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   17   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END
Download

3D PDB for HMDB0012321 (Galactosylceramide (d18:1/14:0))

COMPND    HMDB0012321
HETATM    1  C1  UNL     1       8.340   6.292  -2.995  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.990   6.057  -1.539  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.300   4.637  -1.177  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.961   4.377   0.269  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.513   4.614   0.537  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.672   3.707  -0.323  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.982   2.254  -0.056  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.101   1.407  -0.958  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.368  -0.062  -0.751  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.100  -0.499   0.658  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.638  -0.241   0.960  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.365  -0.668   2.356  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.617  -2.023   2.778  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.054  -3.261   2.421  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.077  -3.639   1.656  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.237  -2.742   0.906  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.704  -2.696  -0.408  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.191  -3.208   0.700  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.177  -4.392  -0.251  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.370  -5.543   0.235  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.295  -6.540  -0.735  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.561  -7.494  -0.247  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.040  -8.542   0.410  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.800  -8.176   1.648  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.346  -9.329   2.183  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.828  -9.322  -0.595  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.414 -10.461  -0.029  1.00  0.00           O  
HETATM   28  C23 UNL     1       1.914  -8.451  -1.131  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.089  -8.741  -0.401  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.643  -6.990  -1.125  1.00  0.00           C  
HETATM   31  O7  UNL     1       1.970  -6.514  -2.421  1.00  0.00           O  
HETATM   32  N1  UNL     1      -0.821  -2.153  -0.076  1.00  0.00           N  
HETATM   33  C25 UNL     1      -2.105  -1.703   0.294  1.00  0.00           C  
HETATM   34  O8  UNL     1      -2.717  -2.206   1.300  1.00  0.00           O  
HETATM   35  C26 UNL     1      -2.730  -0.637  -0.511  1.00  0.00           C  
HETATM   36  C27 UNL     1      -4.105  -0.314  -0.024  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.167   0.213   1.364  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.619   0.472   1.738  1.00  0.00           C  
HETATM   39  C30 UNL     1      -6.271   1.477   0.809  1.00  0.00           C  
HETATM   40  C31 UNL     1      -5.625   2.821   0.812  1.00  0.00           C  
HETATM   41  C32 UNL     1      -6.314   3.729  -0.163  1.00  0.00           C  
HETATM   42  C33 UNL     1      -7.753   3.890   0.178  1.00  0.00           C  
HETATM   43  C34 UNL     1      -8.469   4.814  -0.800  1.00  0.00           C  
HETATM   44  C35 UNL     1      -7.898   6.191  -0.825  1.00  0.00           C  
HETATM   45  C36 UNL     1      -8.634   7.047  -1.816  1.00  0.00           C  
HETATM   46  C37 UNL     1     -10.087   7.159  -1.485  1.00  0.00           C  
HETATM   47  C38 UNL     1     -10.220   7.768  -0.100  1.00  0.00           C  
HETATM   48  H1  UNL     1       9.081   5.506  -3.288  1.00  0.00           H  
HETATM   49  H2  UNL     1       8.717   7.304  -3.165  1.00  0.00           H  
HETATM   50  H3  UNL     1       7.439   6.093  -3.592  1.00  0.00           H  
HETATM   51  H4  UNL     1       6.922   6.311  -1.410  1.00  0.00           H  
HETATM   52  H5  UNL     1       8.647   6.736  -0.944  1.00  0.00           H  
HETATM   53  H6  UNL     1       9.398   4.468  -1.336  1.00  0.00           H  
HETATM   54  H7  UNL     1       7.718   3.971  -1.844  1.00  0.00           H  
HETATM   55  H8  UNL     1       8.531   5.091   0.935  1.00  0.00           H  
HETATM   56  H9  UNL     1       8.228   3.336   0.564  1.00  0.00           H  
HETATM   57  H10 UNL     1       6.224   5.668   0.382  1.00  0.00           H  
HETATM   58  H11 UNL     1       6.323   4.326   1.604  1.00  0.00           H  
HETATM   59  H12 UNL     1       4.602   3.893  -0.062  1.00  0.00           H  
HETATM   60  H13 UNL     1       5.752   3.909  -1.401  1.00  0.00           H  
HETATM   61  H14 UNL     1       7.014   1.986  -0.305  1.00  0.00           H  
HETATM   62  H15 UNL     1       5.805   2.043   1.015  1.00  0.00           H  
HETATM   63  H16 UNL     1       4.043   1.648  -0.851  1.00  0.00           H  
HETATM   64  H17 UNL     1       5.400   1.651  -1.998  1.00  0.00           H  
HETATM   65  H18 UNL     1       6.424  -0.307  -0.990  1.00  0.00           H  
HETATM   66  H19 UNL     1       4.655  -0.617  -1.407  1.00  0.00           H  
HETATM   67  H20 UNL     1       5.713   0.013   1.412  1.00  0.00           H  
HETATM   68  H21 UNL     1       5.345  -1.581   0.704  1.00  0.00           H  
HETATM   69  H22 UNL     1       2.963  -0.507   0.174  1.00  0.00           H  
HETATM   70  H23 UNL     1       3.575   0.910   0.991  1.00  0.00           H  
HETATM   71  H24 UNL     1       4.063   0.021   2.968  1.00  0.00           H  
HETATM   72  H25 UNL     1       2.376  -0.233   2.741  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.759  -2.161   2.541  1.00  0.00           H  
HETATM   74  H27 UNL     1       3.784  -1.960   3.941  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.561  -4.165   2.916  1.00  0.00           H  
HETATM   76  H29 UNL     1       1.915  -4.746   1.615  1.00  0.00           H  
HETATM   77  H30 UNL     1       1.257  -1.683   1.229  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.682  -2.815  -0.476  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.783  -3.366   1.578  1.00  0.00           H  
HETATM   80  H33 UNL     1      -1.227  -4.547  -0.556  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.365  -4.127  -1.198  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.198  -6.099  -1.624  1.00  0.00           H  
HETATM   83  H36 UNL     1      -0.810  -9.210   0.746  1.00  0.00           H  
HETATM   84  H37 UNL     1       0.034  -7.822   2.401  1.00  0.00           H  
HETATM   85  H38 UNL     1       1.500  -7.349   1.543  1.00  0.00           H  
HETATM   86  H39 UNL     1       0.587  -9.888   2.477  1.00  0.00           H  
HETATM   87  H40 UNL     1       0.126  -9.607  -1.408  1.00  0.00           H  
HETATM   88  H41 UNL     1       0.716 -11.046   0.370  1.00  0.00           H  
HETATM   89  H42 UNL     1       2.146  -8.855  -2.164  1.00  0.00           H  
HETATM   90  H43 UNL     1       3.822  -8.326  -0.958  1.00  0.00           H  
HETATM   91  H44 UNL     1       2.422  -6.485  -0.481  1.00  0.00           H  
HETATM   92  H45 UNL     1       1.183  -6.035  -2.785  1.00  0.00           H  
HETATM   93  H46 UNL     1      -0.332  -1.752  -0.877  1.00  0.00           H  
HETATM   94  H47 UNL     1      -2.048   0.250  -0.456  1.00  0.00           H  
HETATM   95  H48 UNL     1      -2.808  -0.944  -1.590  1.00  0.00           H  
HETATM   96  H49 UNL     1      -4.753  -1.222  -0.101  1.00  0.00           H  
HETATM   97  H50 UNL     1      -4.526   0.500  -0.688  1.00  0.00           H  
HETATM   98  H51 UNL     1      -3.743  -0.395   2.159  1.00  0.00           H  
HETATM   99  H52 UNL     1      -3.593   1.180   1.368  1.00  0.00           H  
HETATM  100  H53 UNL     1      -6.170  -0.472   1.608  1.00  0.00           H  
HETATM  101  H54 UNL     1      -5.650   0.766   2.788  1.00  0.00           H  
HETATM  102  H55 UNL     1      -7.305   1.616   1.233  1.00  0.00           H  
HETATM  103  H56 UNL     1      -6.406   1.028  -0.172  1.00  0.00           H  
HETATM  104  H57 UNL     1      -5.663   3.216   1.856  1.00  0.00           H  
HETATM  105  H58 UNL     1      -4.550   2.797   0.533  1.00  0.00           H  
HETATM  106  H59 UNL     1      -5.787   4.705  -0.221  1.00  0.00           H  
HETATM  107  H60 UNL     1      -6.207   3.259  -1.171  1.00  0.00           H  
HETATM  108  H61 UNL     1      -7.926   4.242   1.206  1.00  0.00           H  
HETATM  109  H62 UNL     1      -8.279   2.900   0.069  1.00  0.00           H  
HETATM  110  H63 UNL     1      -8.324   4.361  -1.817  1.00  0.00           H  
HETATM  111  H64 UNL     1      -9.545   4.855  -0.514  1.00  0.00           H  
HETATM  112  H65 UNL     1      -7.986   6.710   0.166  1.00  0.00           H  
HETATM  113  H66 UNL     1      -6.836   6.187  -1.141  1.00  0.00           H  
HETATM  114  H67 UNL     1      -8.158   8.045  -1.903  1.00  0.00           H  
HETATM  115  H68 UNL     1      -8.495   6.570  -2.832  1.00  0.00           H  
HETATM  116  H69 UNL     1     -10.553   7.839  -2.237  1.00  0.00           H  
HETATM  117  H70 UNL     1     -10.641   6.217  -1.519  1.00  0.00           H  
HETATM  118  H71 UNL     1     -11.277   8.120   0.029  1.00  0.00           H  
HETATM  119  H72 UNL     1      -9.950   7.052   0.685  1.00  0.00           H  
HETATM  120  H73 UNL     1      -9.553   8.644  -0.050  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   15   75
CONECT   15   16   76
CONECT   16   17   18   77
CONECT   17   78
CONECT   18   19   32   79
CONECT   19   20   80   81
CONECT   20   21
CONECT   21   22   30   82
CONECT   22   23
CONECT   23   24   26   83
CONECT   24   25   84   85
CONECT   25   86
CONECT   26   27   28   87
CONECT   27   88
CONECT   28   29   30   89
CONECT   29   90
CONECT   30   31   91
CONECT   31   92
CONECT   32   33   93
CONECT   33   34   34   35
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47  118  119  120
END
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SMILES for HMDB0012321 (Galactosylceramide (d18:1/14:0))

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
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INCHI for HMDB0012321 (Galactosylceramide (d18:1/14:0))

InChI=1S/C38H73NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25-/t31?,32?,33-,35+,36+,37-,38-/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-(Tetradecanoyl)-1-b-galactosyl-sphing-4-enineHMDB
N-(Tetradecanoyl)-1-beta-galactosyl-sphing-4-enineHMDB
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]tetradecanimidateGenerator
Chemical FormulaC38H73NO8
Average Molecular Weight671.9881
Monoisotopic Molecular Weight671.533618317
IUPAC NameN-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetradecanamide
Traditional NameN-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetradecanamide
CAS Registry Number148347-41-5
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
InChI Identifier
InChI=1S/C38H73NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25-/t31?,32?,33-,35+,36+,37-,38-/m1/s1
InChI KeyBDGGMKFFYWPIFU-RVGPXRCNSA-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
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0021 g/LALOGPS
logP7.1ALOGPS
logP8.21ChemAxon
logS-5.5ALOGPS
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 Count31ChemAxon
Refractivity188.99 m³·mol⁻¹ChemAxon
Polarizability83.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+268.50931661259
DarkChem[M-H]-263.13631661259
DeepCCS[M+H]+266.97930932474
DeepCCS[M-H]-265.15430932474
DeepCCS[M-2H]-298.39930932474
DeepCCS[M+Na]+272.58530932474
AllCCS[M+H]+274.632859911
AllCCS[M+H-H2O]+274.332859911
AllCCS[M+NH4]+274.832859911
AllCCS[M+Na]+274.932859911
AllCCS[M-H]-263.232859911
AllCCS[M+Na-2H]-267.532859911
AllCCS[M+HCOO]-272.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Galactosylceramide (d18:1/14:0)CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC3794.3Standard polar33892256
Galactosylceramide (d18:1/14:0)CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC4683.6Standard non polar33892256
Galactosylceramide (d18:1/14:0)CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC5196.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactosylceramide (d18:1/14:0) GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/14:0) 10V, Negative-QTOFsplash10-00di-0000009000-6fdd79c89804bd544eff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/14:0) 20V, Negative-QTOFsplash10-05fr-4110059000-3788c234c575bf2997ee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/14:0) 40V, Negative-QTOFsplash10-0avi-9380300000-b4857726ac7aad76ee172021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/14:0) 10V, Positive-QTOFsplash10-00dl-3000329000-3a717fae423f2bdd1c8b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/14:0) 20V, Positive-QTOFsplash10-006x-5200946000-fcd044a9abf7230da70d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactosylceramide (d18:1/14:0) 40V, Positive-QTOFsplash10-052f-9210200000-8596eef3133ae3f1de242021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
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 IDFDB028943
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02686
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481406
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 ]
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  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 62 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. Galactosylceramide sulfotransferase
General function:
Involved in galactosylceramide sulfotransferase activity
Specific function:
Catalyzes the sulfation of membrane glycolipids. Seems to prefer beta-glycosides at the non-reducing termini of sugar chains attached to a lipid moiety. Catalyzes the synthesis of galactosylceramide sulfate (sulfatide), a major lipid component of the myelin sheath and of monogalactosylalkylacylglycerol sulfate (seminolipid), present in spermatocytes (By similarity). Also acts on lactosylceramide, galactosyl 1-alkyl-2-sn-glycerol and galactosyl diacylglycerol (in vitro).
Gene Name:
GAL3ST1
Uniprot ID:
Q99999
Molecular weight:
48763.63
Enzyme Details
3. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
4. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
5. Sphingomyelin phosphodiesterase
General function:
Involved in hydrolase activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:
SMPD1
Uniprot ID:
P17405
Molecular weight:
69935.53
Enzyme Details
6. Ceramide glucosyltransferase
General function:
Cell wall/membrane/envelope biogenesis
Specific function:
Catalyzes the first glycosylation step in glycosphingolipid biosynthesis, the transfer of glucose to ceramide. May also serve as a "flippase".
Gene Name:
UGCG
Uniprot ID:
Q16739
Molecular weight:
44853.255
Enzyme Details
7. Lactosylceramide 4-alpha-galactosyltransferase
General function:
Involved in galactosyltransferase activity
Specific function:
Necessary for the biosynthesis of the Pk antigen of blood histogroup P. Catalyzes the transfer of galactose to lactosylceramide and galactosylceramide. Necessary for the synthesis of the receptor for bacterial verotoxins.
Gene Name:
A4GALT
Uniprot ID:
Q9NPC4
Molecular weight:
40498.78
Enzyme Details
8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGH
Uniprot ID:
Q14442
Molecular weight:
21080.415

Only showing the first 10 proteins. There are 62 proteins in total.

Show all enzymes and transporters