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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (43) Show 43 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-11-30 19:02:45 UTC

HMDB ID

HMDB0004911

Secondary Accession Numbers

HMDB04911

Metabolite Identification

Common Name

Ganglioside GD3 (d18:1/12:0)

Description

Ganglioside GD3 (d18:1/12:0) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae.

Structure

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


  Mrv0541 02231220072D          

 96 99  0  0  1  0            999 V2000
    4.9981   -8.7551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9981   -9.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -8.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -9.9926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5691   -8.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -9.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2599  -10.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -9.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -8.3426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8546   -7.5176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1402   -7.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -6.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546  -11.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042  -11.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -8.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -7.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -8.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037  -10.5641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5037   -9.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8191   -9.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -9.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -8.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346  -10.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -8.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -7.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -6.8535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2287   -7.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -6.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7997   -6.8535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7997   -7.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2576   -8.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2576   -9.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5431   -8.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -9.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8286   -8.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8286   -9.5043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5195  -10.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -9.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -7.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721   -9.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721   -8.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6970   -6.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -6.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -5.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7566   -7.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4066   -6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1259   -6.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8355   -6.9880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5547   -6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2643   -7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9836   -6.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4124   -6.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1219   -7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8412   -6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5508   -7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2700   -6.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9796   -7.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6988   -6.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4085   -7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1277   -6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8373   -7.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8257   -7.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1356   -5.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8549   -5.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8645   -4.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5565   -6.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050  -11.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8050  -11.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905  -10.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905  -12.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3760  -11.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760  -11.8662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0668  -12.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616  -12.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616  -13.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111  -13.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121  -13.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195  -11.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2339  -11.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195  -12.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5688   -5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2838   -5.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9978   -5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7128   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4267   -5.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1417   -5.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8557   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5706   -5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2846   -5.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9996   -5.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7135   -5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  1  6  0  0  0
  6  8  1  1  0  0  0
  5  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
  1 16  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 19 24  1  6  0  0  0
  1 21  1  6  0  0  0
  9 25  1  6  0  0  0
 10 26  1  1  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 36 39  1  1  0  0  0
 38 40  1  1  0  0  0
 37 41  1  1  0  0  0
 42 41  1  0  0  0  0
 34 43  1  6  0  0  0
 33 44  1  1  0  0  0
 32 44  1  6  0  0  0
 30 45  1  1  0  0  0
 27 46  1  1  0  0  0
 31 47  1  1  0  0  0
 48 47  1  0  0  0  0
 49 28  1  6  0  0  0
 50 46  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  2  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
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 52 67  1  1  0  0  0
 51 68  1  6  0  0  0
 70 69  2  0  0  0  0
 68 69  1  0  0  0  0
 71 66  1  0  0  0  0
 73 72  1  0  0  0  0
 74 72  1  0  0  0  0
 75 73  1  0  0  0  0
 76 74  1  0  0  0  0
 77 75  1  0  0  0  0
 77 76  1  0  0  0  0
 75 78  1  6  0  0  0
 77 79  1  1  0  0  0
 76 19  1  0  0  0  0
 72 39  1  6  0  0  0
 80 79  1  0  0  0  0
 81 80  2  0  0  0  0
 82 80  1  0  0  0  0
 84 83  2  0  0  0  0
 85 83  1  0  0  0  0
 72 83  1  1  0  0  0
 86 69  1  0  0  0  0
 87 86  1  0  0  0  0
 88 87  1  0  0  0  0
 89 88  1  0  0  0  0
 90 89  1  0  0  0  0
 91 90  1  0  0  0  0
 92 91  1  0  0  0  0
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 94 93  1  0  0  0  0
 95 94  1  0  0  0  0
 96 95  1  0  0  0  0
M  END

HMDB0004911
     RDKit          3D
Ganglioside GD3 (d18:1/12:0)
209212  0  0  0  0  0  0  0  0999 V2000
    0.4801  -12.6412    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383  -11.3044    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942  -10.3014    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -8.9665    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -9.0068    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -7.6451    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -6.9913    2.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -5.6050    3.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -4.9183    4.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -3.5182    4.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -2.8615    5.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -1.4377    5.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -0.5247    4.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.2865    3.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.9449    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    1.3091    3.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5125    0.3424    3.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    2.1284    1.8090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6885    1.2013    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    1.6623   -0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    2.6466   -1.1139 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7804    3.8620   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    4.2124   -2.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7601    4.7928   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    5.1865   -2.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    3.1488   -3.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3427    3.4758   -4.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.3949   -4.9505 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0732    2.2076   -6.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.4543   -7.0484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9988    1.5860   -8.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    1.1446   -8.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.0854   -7.1953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7668    3.4845   -7.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    1.8959   -5.8203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9458    2.3687   -5.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    1.6462   -5.5736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1965    0.5786   -6.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    0.1320   -7.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985    0.0142   -6.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    2.5376   -5.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388    1.8088   -5.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4728    2.8014   -4.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    0.7758   -4.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4395   -0.2094   -4.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
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 96209  1  0
M  END


  Mrv0541 02231220072D          

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M  END
> <DATABASE_ID>
HMDB0004911

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C64H113N3O29/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-39(74)38(67-46(78)28-26-24-22-19-14-12-10-8-6-2)35-89-59-53(83)52(82)55(45(34-71)91-59)92-60-54(84)58(50(80)43(32-69)90-60)96-64(62(87)88)30-41(76)48(66-37(4)73)57(95-64)51(81)44(33-70)93-63(61(85)86)29-40(75)47(65-36(3)72)56(94-63)49(79)42(77)31-68/h25,27,38-45,47-60,68-71,74-77,79-84H,5-24,26,28-35H2,1-4H3,(H,65,72)(H,66,73)(H,67,78)(H,85,86)(H,87,88)/b27-25+/t38-,39+,40-,41-,42+,43+,44+,45+,47+,48+,49+,50-,51+,52+,53?,54+,55+,56?,57?,58-,59+,60-,63+,64-/m0/s1

> <INCHI_KEY>
FLBTXIPIINJPIM-KNHVHYCVSA-N

> <FORMULA>
C64H113N3O29

> <MOLECULAR_WEIGHT>
1388.5847

> <EXACT_MASS>
1387.745974669

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
150.04999090371498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.7409412989999975

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1223218442132237

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.454421084205437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.65580340121359

> <JCHEM_POLAR_SURFACE_AREA>
518.96

> <JCHEM_REFRACTIVITY>
332.7409

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004911
     RDKit          3D
Ganglioside GD3 (d18:1/12:0)
209212  0  0  0  0  0  0  0  0999 V2000
    0.4801  -12.6412    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383  -11.3044    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942  -10.3014    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -8.9665    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -9.0068    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -7.6451    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -6.9913    2.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5327    8.4262    3.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437    8.2407    6.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    9.3279    6.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.2503    6.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9939    6.2996    8.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    8.1026    8.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    5.9655    8.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    7.7293    8.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    7.9481   10.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    6.6391   10.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0840    9.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    6.3891   10.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       9.330 -16.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.330 -17.883   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.996 -15.573   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.996 -18.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.662 -16.343   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.662 -17.883   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.952 -19.982   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.329 -18.653   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.329 -15.573   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.329 -14.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.995 -13.263   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.995 -11.723   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.329 -20.699   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.101 -21.723   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.556 -21.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.968 -15.295   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.476 -13.836   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.478 -15.598   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.140 -19.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.140 -18.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.862 -17.298   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.474 -17.410   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.474 -15.870   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.891 -20.465   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.063 -16.216   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.550 -13.322   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.694 -12.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.694 -14.333   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.360 -12.023   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      23.360 -15.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.026 -12.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.026 -14.333   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.148 -16.201   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.148 -17.741   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.814 -15.431   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.814 -18.511   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.480 -16.201   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.480 -17.741   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.770 -19.840   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.147 -18.511   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.147 -15.431   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.167 -14.068   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.481 -18.511   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.481 -15.431   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      23.360 -16.272   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.568 -12.227   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.115 -11.986   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.115 -10.706   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.679 -14.825   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      26.892 -13.013   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.235 -12.259   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.560 -13.044   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.902 -12.290   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.227 -13.076   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.569 -12.321   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.894 -13.107   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.236 -12.353   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.561 -13.138   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.904 -12.384   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.228 -13.170   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      41.571 -12.415   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      42.895 -13.201   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      44.238 -12.447   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      45.563 -13.232   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      46.905 -12.478   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      48.230 -13.264   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      29.541 -14.584   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0      28.253 -10.719   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      29.596  -9.964   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      29.614  -8.425   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      49.572 -12.509   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.436 -20.610   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      16.436 -22.150   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      15.102 -19.840   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      15.102 -22.920   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      13.769 -20.610   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      13.769 -22.150   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      15.058 -24.249   0.000  0.00  0.00           O+0
HETATM   79  N   UNK     0      12.435 -22.920   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      12.435 -24.967   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      14.207 -25.990   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      10.663 -25.990   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      17.770 -21.380   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      19.103 -20.610   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      17.770 -22.920   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      30.928 -10.736   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      32.263  -9.968   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      33.596 -10.740   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      34.931  -9.971   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      36.263 -10.743   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      37.598  -9.975   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      38.931 -10.746   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      40.265  -9.978   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      41.598 -10.750   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      42.933  -9.981   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      44.265 -10.753   0.000  0.00  0.00           C+0
CONECT    1    2    3   16   21                                             
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6    9                                                  
CONECT    6    4    5    8                                                  
CONECT    7    4                                                            
CONECT    8    6   13                                                       
CONECT    9    5   10   25                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   18    1                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   24   76                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    1                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   28   29   46                                                  
CONECT   28   27   30   49                                                  
CONECT   29   27   31                                                       
CONECT   30   28   32   45                                                  
CONECT   31   29   32   47                                                  
CONECT   32   30   31   44                                                  
CONECT   33   34   35   44                                                  
CONECT   34   33   36   43                                                  
CONECT   35   33   37                                                       
CONECT   36   34   38   39                                                  
CONECT   37   35   38   41                                                  
CONECT   38   36   37   40                                                  
CONECT   39   36   72                                                       
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41                                                            
CONECT   43   34                                                            
CONECT   44   33   32                                                       
CONECT   45   30                                                            
CONECT   46   27   50                                                       
CONECT   47   31   48                                                       
CONECT   48   47                                                            
CONECT   49   28                                                            
CONECT   50   46   51                                                       
CONECT   51   50   52   68                                                  
CONECT   52   51   53   67                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   71                                                       
CONECT   67   52                                                            
CONECT   68   51   69                                                       
CONECT   69   70   68   86                                                  
CONECT   70   69                                                            
CONECT   71   66                                                            
CONECT   72   73   74   39   83                                             
CONECT   73   72   75                                                       
CONECT   74   72   76                                                       
CONECT   75   73   77   78                                                  
CONECT   76   74   77   19                                                  
CONECT   77   75   76   79                                                  
CONECT   78   75                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   84   85   72                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   69   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

COMPND    HMDB0004911
HETATM    1  C1  UNL     1       0.480 -12.641   0.598  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.038 -11.304   1.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.194 -10.301   0.109  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.618  -8.966   0.627  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.907  -9.007   1.431  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.307  -7.645   1.900  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.292  -6.991   2.794  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.720  -5.605   3.187  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.670  -4.918   4.054  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.074  -3.518   4.378  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.036  -2.862   5.259  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.448  -1.438   5.598  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.534  -0.525   4.416  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.796  -0.286   3.772  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.279   0.945   3.680  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.550   1.309   3.094  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.512   0.342   3.078  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.565   2.128   1.809  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.689   1.201   0.606  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.756   1.662  -0.630  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.511   2.647  -1.114  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.780   3.862  -1.090  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.106   4.212  -2.197  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.760   4.793  -1.792  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.048   5.187  -2.902  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.029   3.149  -3.235  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.343   3.476  -4.363  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.604   2.395  -4.950  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.073   2.208  -6.203  1.00  0.00           O  
HETATM   30  C24 UNL     1       0.353   1.454  -7.048  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.999   1.586  -8.442  1.00  0.00           C  
HETATM   32  O7  UNL     1       2.308   1.145  -8.400  1.00  0.00           O  
HETATM   33  C26 UNL     1      -1.026   2.085  -7.195  1.00  0.00           C  
HETATM   34  O8  UNL     1      -0.767   3.484  -7.232  1.00  0.00           O  
HETATM   35  C27 UNL     1      -1.725   1.896  -5.820  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.946   2.369  -5.879  1.00  0.00           O  
HETATM   37  C28 UNL     1      -4.081   1.646  -5.574  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.197   0.579  -6.581  1.00  0.00           C  
HETATM   39  O10 UNL     1      -3.184   0.132  -7.154  1.00  0.00           O  
HETATM   40  O11 UNL     1      -5.398   0.014  -6.965  1.00  0.00           O  
HETATM   41  C30 UNL     1      -5.288   2.538  -5.706  1.00  0.00           C  
HETATM   42  C31 UNL     1      -6.539   1.809  -5.391  1.00  0.00           C  
HETATM   43  O12 UNL     1      -7.473   2.801  -4.964  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.434   0.776  -4.281  1.00  0.00           C  
HETATM   45  N1  UNL     1      -7.440  -0.209  -4.596  1.00  0.00           N  
HETATM   46  C33 UNL     1      -8.734  -0.111  -4.004  1.00  0.00           C  
HETATM   47  C34 UNL     1      -9.802  -1.130  -4.298  1.00  0.00           C  
HETATM   48  O13 UNL     1      -9.086   0.801  -3.213  1.00  0.00           O  
HETATM   49  C35 UNL     1      -5.065   0.179  -4.139  1.00  0.00           C  
HETATM   50  C36 UNL     1      -4.879  -0.781  -3.066  1.00  0.00           C  
HETATM   51  O14 UNL     1      -5.736  -1.903  -3.223  1.00  0.00           O  
HETATM   52  C37 UNL     1      -4.864  -0.398  -1.602  1.00  0.00           C  
HETATM   53  C38 UNL     1      -6.315  -0.676  -1.151  1.00  0.00           C  
HETATM   54  O15 UNL     1      -6.535  -0.541   0.177  1.00  0.00           O  
HETATM   55  O16 UNL     1      -4.015  -1.362  -1.020  1.00  0.00           O  
HETATM   56  C39 UNL     1      -3.003  -0.894  -0.252  1.00  0.00           C  
HETATM   57  C40 UNL     1      -3.385  -0.584   1.197  1.00  0.00           C  
HETATM   58  O17 UNL     1      -2.677   0.243   1.793  1.00  0.00           O  
HETATM   59  O18 UNL     1      -4.427  -1.191   1.782  1.00  0.00           O  
HETATM   60  C41 UNL     1      -2.102   0.150  -0.741  1.00  0.00           C  
HETATM   61  C42 UNL     1      -0.669  -0.380  -0.971  1.00  0.00           C  
HETATM   62  O19 UNL     1       0.038   0.648  -1.535  1.00  0.00           O  
HETATM   63  C43 UNL     1      -0.888  -1.572  -1.889  1.00  0.00           C  
HETATM   64  N2  UNL     1       0.217  -1.965  -2.668  1.00  0.00           N  
HETATM   65  C44 UNL     1       0.135  -2.005  -4.087  1.00  0.00           C  
HETATM   66  C45 UNL     1       1.241  -2.399  -4.983  1.00  0.00           C  
HETATM   67  O20 UNL     1      -0.977  -1.677  -4.613  1.00  0.00           O  
HETATM   68  C46 UNL     1      -1.604  -2.594  -1.074  1.00  0.00           C  
HETATM   69  C47 UNL     1      -0.851  -3.821  -0.772  1.00  0.00           C  
HETATM   70  O21 UNL     1      -1.828  -4.780  -0.356  1.00  0.00           O  
HETATM   71  C48 UNL     1       0.140  -3.809   0.332  1.00  0.00           C  
HETATM   72  O22 UNL     1       1.193  -2.940   0.244  1.00  0.00           O  
HETATM   73  C49 UNL     1       0.819  -5.206   0.252  1.00  0.00           C  
HETATM   74  O23 UNL     1       1.713  -5.394   1.287  1.00  0.00           O  
HETATM   75  O24 UNL     1      -2.231  -2.081   0.038  1.00  0.00           O  
HETATM   76  O25 UNL     1      -4.092   1.195  -4.247  1.00  0.00           O  
HETATM   77  C50 UNL     1      -0.836   2.764  -4.876  1.00  0.00           C  
HETATM   78  O26 UNL     1      -1.281   2.505  -3.571  1.00  0.00           O  
HETATM   79  C51 UNL     1       3.559   2.977  -3.627  1.00  0.00           C  
HETATM   80  O27 UNL     1       3.684   2.204  -4.739  1.00  0.00           O  
HETATM   81  C52 UNL     1       4.243   2.428  -2.403  1.00  0.00           C  
HETATM   82  O28 UNL     1       5.542   2.966  -2.347  1.00  0.00           O  
HETATM   83  N3  UNL     1       3.839   2.819   1.852  1.00  0.00           N  
HETATM   84  C53 UNL     1       4.025   4.195   1.927  1.00  0.00           C  
HETATM   85  O29 UNL     1       3.061   5.030   1.960  1.00  0.00           O  
HETATM   86  C54 UNL     1       5.405   4.714   1.963  1.00  0.00           C  
HETATM   87  C55 UNL     1       5.706   6.067   1.530  1.00  0.00           C  
HETATM   88  C56 UNL     1       5.005   7.161   2.220  1.00  0.00           C  
HETATM   89  C57 UNL     1       5.212   7.110   3.719  1.00  0.00           C  
HETATM   90  C58 UNL     1       4.564   8.329   4.342  1.00  0.00           C  
HETATM   91  C59 UNL     1       4.584   8.360   5.834  1.00  0.00           C  
HETATM   92  C60 UNL     1       3.742   7.240   6.379  1.00  0.00           C  
HETATM   93  C61 UNL     1       3.645   7.196   7.873  1.00  0.00           C  
HETATM   94  C62 UNL     1       4.948   6.954   8.573  1.00  0.00           C  
HETATM   95  C63 UNL     1       4.742   6.955  10.091  1.00  0.00           C  
HETATM   96  C64 UNL     1       3.711   5.915  10.478  1.00  0.00           C  
HETATM   97  H1  UNL     1      -0.365 -13.208   0.202  1.00  0.00           H  
HETATM   98  H2  UNL     1       0.968 -13.228   1.407  1.00  0.00           H  
HETATM   99  H3  UNL     1       1.197 -12.426  -0.202  1.00  0.00           H  
HETATM  100  H4  UNL     1       0.776 -10.953   1.949  1.00  0.00           H  
HETATM  101  H5  UNL     1      -0.934 -11.469   1.711  1.00  0.00           H  
HETATM  102  H6  UNL     1      -0.891 -10.641  -0.653  1.00  0.00           H  
HETATM  103  H7  UNL     1       0.796 -10.202  -0.432  1.00  0.00           H  
HETATM  104  H8  UNL     1      -0.807  -8.290  -0.224  1.00  0.00           H  
HETATM  105  H9  UNL     1       0.163  -8.598   1.322  1.00  0.00           H  
HETATM  106  H10 UNL     1      -2.677  -9.474   0.764  1.00  0.00           H  
HETATM  107  H11 UNL     1      -1.855  -9.658   2.316  1.00  0.00           H  
HETATM  108  H12 UNL     1      -2.614  -6.981   1.051  1.00  0.00           H  
HETATM  109  H13 UNL     1      -3.242  -7.756   2.509  1.00  0.00           H  
HETATM  110  H14 UNL     1      -0.327  -6.918   2.299  1.00  0.00           H  
HETATM  111  H15 UNL     1      -1.224  -7.658   3.709  1.00  0.00           H  
HETATM  112  H16 UNL     1      -2.612  -5.754   3.873  1.00  0.00           H  
HETATM  113  H17 UNL     1      -2.088  -4.991   2.370  1.00  0.00           H  
HETATM  114  H18 UNL     1       0.310  -4.988   3.593  1.00  0.00           H  
HETATM  115  H19 UNL     1      -0.615  -5.501   5.013  1.00  0.00           H  
HETATM  116  H20 UNL     1      -1.254  -2.932   3.463  1.00  0.00           H  
HETATM  117  H21 UNL     1      -2.025  -3.566   4.939  1.00  0.00           H  
HETATM  118  H22 UNL     1       0.959  -2.806   4.805  1.00  0.00           H  
HETATM  119  H23 UNL     1       0.028  -3.431   6.198  1.00  0.00           H  
HETATM  120  H24 UNL     1       0.286  -1.065   6.352  1.00  0.00           H  
HETATM  121  H25 UNL     1      -1.439  -1.503   6.088  1.00  0.00           H  
HETATM  122  H26 UNL     1      -0.929   0.436   4.781  1.00  0.00           H  
HETATM  123  H27 UNL     1      -1.257  -0.946   3.706  1.00  0.00           H  
HETATM  124  H28 UNL     1       1.342  -1.114   3.392  1.00  0.00           H  
HETATM  125  H29 UNL     1       0.593   1.721   4.103  1.00  0.00           H  
HETATM  126  H30 UNL     1       2.955   2.107   3.897  1.00  0.00           H  
HETATM  127  H31 UNL     1       3.489  -0.144   3.930  1.00  0.00           H  
HETATM  128  H32 UNL     1       1.770   2.865   1.745  1.00  0.00           H  
HETATM  129  H33 UNL     1       3.585   0.512   0.774  1.00  0.00           H  
HETATM  130  H34 UNL     1       1.819   0.473   0.733  1.00  0.00           H  
HETATM  131  H35 UNL     1       4.326   2.891  -0.357  1.00  0.00           H  
HETATM  132  H36 UNL     1       2.612   5.119  -2.711  1.00  0.00           H  
HETATM  133  H37 UNL     1       0.988   5.685  -1.156  1.00  0.00           H  
HETATM  134  H38 UNL     1       0.220   4.087  -1.128  1.00  0.00           H  
HETATM  135  H39 UNL     1       0.066   6.157  -3.058  1.00  0.00           H  
HETATM  136  H40 UNL     1       1.745   2.170  -2.868  1.00  0.00           H  
HETATM  137  H41 UNL     1       0.856   1.527  -4.288  1.00  0.00           H  
HETATM  138  H42 UNL     1       0.267   0.386  -6.784  1.00  0.00           H  
HETATM  139  H43 UNL     1       1.001   2.672  -8.650  1.00  0.00           H  
HETATM  140  H44 UNL     1       0.400   1.116  -9.224  1.00  0.00           H  
HETATM  141  H45 UNL     1       2.303   0.159  -8.426  1.00  0.00           H  
HETATM  142  H46 UNL     1      -1.591   1.825  -8.026  1.00  0.00           H  
HETATM  143  H47 UNL     1      -1.235   3.903  -8.008  1.00  0.00           H  
HETATM  144  H48 UNL     1      -1.580   0.841  -5.500  1.00  0.00           H  
HETATM  145  H49 UNL     1      -5.507  -0.843  -7.453  1.00  0.00           H  
HETATM  146  H50 UNL     1      -5.224   3.431  -5.056  1.00  0.00           H  
HETATM  147  H51 UNL     1      -5.322   2.903  -6.771  1.00  0.00           H  
HETATM  148  H52 UNL     1      -6.999   1.408  -6.301  1.00  0.00           H  
HETATM  149  H53 UNL     1      -7.028   3.353  -4.300  1.00  0.00           H  
HETATM  150  H54 UNL     1      -6.676   1.378  -3.361  1.00  0.00           H  
HETATM  151  H55 UNL     1      -7.280  -0.996  -5.236  1.00  0.00           H  
HETATM  152  H56 UNL     1     -10.552  -0.696  -4.990  1.00  0.00           H  
HETATM  153  H57 UNL     1     -10.315  -1.348  -3.332  1.00  0.00           H  
HETATM  154  H58 UNL     1      -9.314  -2.049  -4.671  1.00  0.00           H  
HETATM  155  H59 UNL     1      -4.892  -0.432  -5.081  1.00  0.00           H  
HETATM  156  H60 UNL     1      -3.853  -1.289  -3.302  1.00  0.00           H  
HETATM  157  H61 UNL     1      -5.495  -2.444  -4.007  1.00  0.00           H  
HETATM  158  H62 UNL     1      -4.594   0.618  -1.467  1.00  0.00           H  
HETATM  159  H63 UNL     1      -6.567  -1.716  -1.530  1.00  0.00           H  
HETATM  160  H64 UNL     1      -7.041  -0.044  -1.679  1.00  0.00           H  
HETATM  161  H65 UNL     1      -7.498  -0.473   0.343  1.00  0.00           H  
HETATM  162  H66 UNL     1      -4.964  -0.893   2.567  1.00  0.00           H  
HETATM  163  H67 UNL     1      -2.461   0.703  -1.632  1.00  0.00           H  
HETATM  164  H68 UNL     1      -1.980   0.948   0.039  1.00  0.00           H  
HETATM  165  H69 UNL     1      -0.212  -0.626  -0.012  1.00  0.00           H  
HETATM  166  H70 UNL     1      -0.191   1.517  -1.132  1.00  0.00           H  
HETATM  167  H71 UNL     1      -1.643  -1.167  -2.647  1.00  0.00           H  
HETATM  168  H72 UNL     1       1.128  -2.234  -2.257  1.00  0.00           H  
HETATM  169  H73 UNL     1       0.861  -2.772  -5.948  1.00  0.00           H  
HETATM  170  H74 UNL     1       1.933  -1.562  -5.199  1.00  0.00           H  
HETATM  171  H75 UNL     1       1.890  -3.196  -4.545  1.00  0.00           H  
HETATM  172  H76 UNL     1      -2.478  -2.947  -1.729  1.00  0.00           H  
HETATM  173  H77 UNL     1      -0.393  -4.311  -1.661  1.00  0.00           H  
HETATM  174  H78 UNL     1      -2.432  -4.996  -1.117  1.00  0.00           H  
HETATM  175  H79 UNL     1      -0.352  -3.799   1.328  1.00  0.00           H  
HETATM  176  H80 UNL     1       1.939  -3.318  -0.284  1.00  0.00           H  
HETATM  177  H81 UNL     1       1.451  -5.200  -0.693  1.00  0.00           H  
HETATM  178  H82 UNL     1       0.103  -6.008   0.158  1.00  0.00           H  
HETATM  179  H83 UNL     1       2.518  -4.834   1.246  1.00  0.00           H  
HETATM  180  H84 UNL     1      -0.931   3.825  -5.141  1.00  0.00           H  
HETATM  181  H85 UNL     1      -1.475   1.527  -3.586  1.00  0.00           H  
HETATM  182  H86 UNL     1       3.895   3.998  -3.816  1.00  0.00           H  
HETATM  183  H87 UNL     1       3.472   1.255  -4.630  1.00  0.00           H  
HETATM  184  H88 UNL     1       4.371   1.339  -2.553  1.00  0.00           H  
HETATM  185  H89 UNL     1       5.450   3.948  -2.452  1.00  0.00           H  
HETATM  186  H90 UNL     1       4.718   2.177   1.822  1.00  0.00           H  
HETATM  187  H91 UNL     1       5.746   4.519   3.036  1.00  0.00           H  
HETATM  188  H92 UNL     1       6.080   4.006   1.372  1.00  0.00           H  
HETATM  189  H93 UNL     1       5.537   6.149   0.403  1.00  0.00           H  
HETATM  190  H94 UNL     1       6.835   6.259   1.580  1.00  0.00           H  
HETATM  191  H95 UNL     1       3.930   7.168   1.946  1.00  0.00           H  
HETATM  192  H96 UNL     1       5.406   8.152   1.826  1.00  0.00           H  
HETATM  193  H97 UNL     1       4.822   6.197   4.166  1.00  0.00           H  
HETATM  194  H98 UNL     1       6.313   7.090   3.871  1.00  0.00           H  
HETATM  195  H99 UNL     1       5.116   9.217   3.917  1.00  0.00           H  
HETATM  196  HA0 UNL     1       3.533   8.426   3.935  1.00  0.00           H  
HETATM  197  HA1 UNL     1       5.644   8.241   6.204  1.00  0.00           H  
HETATM  198  HA2 UNL     1       4.205   9.328   6.190  1.00  0.00           H  
HETATM  199  HA3 UNL     1       4.139   6.250   6.057  1.00  0.00           H  
HETATM  200  HA4 UNL     1       2.717   7.337   5.917  1.00  0.00           H  
HETATM  201  HA5 UNL     1       2.994   6.300   8.110  1.00  0.00           H  
HETATM  202  HA6 UNL     1       3.116   8.103   8.244  1.00  0.00           H  
HETATM  203  HA7 UNL     1       5.382   5.965   8.331  1.00  0.00           H  
HETATM  204  HA8 UNL     1       5.696   7.729   8.355  1.00  0.00           H  
HETATM  205  HA9 UNL     1       4.471   7.948  10.464  1.00  0.00           H  
HETATM  206  HB0 UNL     1       5.699   6.639  10.533  1.00  0.00           H  
HETATM  207  HB1 UNL     1       3.713   5.084   9.739  1.00  0.00           H  
HETATM  208  HB2 UNL     1       2.698   6.389  10.528  1.00  0.00           H  
HETATM  209  HB3 UNL     1       3.914   5.505  11.465  1.00  0.00           H  
CONECT    1    2   97   98   99
CONECT    2    3  100  101
CONECT    3    4  102  103
CONECT    4    5  104  105
CONECT    5    6  106  107
CONECT    6    7  108  109
CONECT    7    8  110  111
CONECT    8    9  112  113
CONECT    9   10  114  115
CONECT   10   11  116  117
CONECT   11   12  118  119
CONECT   12   13  120  121
CONECT   13   14  122  123
CONECT   14   15   15  124
CONECT   15   16  125
CONECT   16   17   18  126
CONECT   17  127
CONECT   18   19   83  128
CONECT   19   20  129  130
CONECT   20   21
CONECT   21   22   81  131
CONECT   22   23
CONECT   23   24   26  132
CONECT   24   25  133  134
CONECT   25  135
CONECT   26   27   79  136
CONECT   27   28
CONECT   28   29   77  137
CONECT   29   30
CONECT   30   31   33  138
CONECT   31   32  139  140
CONECT   32  141
CONECT   33   34   35  142
CONECT   34  143
CONECT   35   36   77  144
CONECT   36   37
CONECT   37   38   41   76
CONECT   38   39   39   40
CONECT   40  145
CONECT   41   42  146  147
CONECT   42   43   44  148
CONECT   43  149
CONECT   44   45   49  150
CONECT   45   46  151
CONECT   46   47   48   48
CONECT   47  152  153  154
CONECT   49   50   76  155
CONECT   50   51   52  156
CONECT   51  157
CONECT   52   53   55  158
CONECT   53   54  159  160
CONECT   54  161
CONECT   55   56
CONECT   56   57   60   75
CONECT   57   58   58   59
CONECT   59  162
CONECT   60   61  163  164
CONECT   61   62   63  165
CONECT   62  166
CONECT   63   64   68  167
CONECT   64   65  168
CONECT   65   66   67   67
CONECT   66  169  170  171
CONECT   68   69   75  172
CONECT   69   70   71  173
CONECT   70  174
CONECT   71   72   73  175
CONECT   72  176
CONECT   73   74  177  178
CONECT   74  179
CONECT   77   78  180
CONECT   78  181
CONECT   79   80   81  182
CONECT   80  183
CONECT   81   82  184
CONECT   82  185
CONECT   83   84  186
CONECT   84   85   85   86
CONECT   86   87  187  188
CONECT   87   88  189  190
CONECT   88   89  191  192
CONECT   89   90  193  194
CONECT   90   91  195  196
CONECT   91   92  197  198
CONECT   92   93  199  200
CONECT   93   94  201  202
CONECT   94   95  203  204
CONECT   95   96  205  206
CONECT   96  207  208  209
END

HMDB0004911
     RDKit          3D
Ganglioside GD3 (d18:1/12:0)
209212  0  0  0  0  0  0  0  0999 V2000
    0.4801  -12.6412    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383  -11.3044    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942  -10.3014    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -8.9665    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -9.0068    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -7.6451    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -6.9913    2.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -5.6050    3.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -4.9183    4.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -3.5182    4.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -2.8615    5.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -1.4377    5.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -0.5247    4.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.2865    3.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.9449    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    1.3091    3.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5125    0.3424    3.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    2.1284    1.8090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6885    1.2013    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    1.6623   -0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    2.6466   -1.1139 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7804    3.8620   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    4.2124   -2.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7601    4.7928   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    5.1865   -2.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    3.1488   -3.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3427    3.4758   -4.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    2.3949   -4.9505 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0732    2.2076   -6.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.4543   -7.0484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9988    1.5860   -8.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    1.1446   -8.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.0854   -7.1953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7668    3.4845   -7.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    1.8959   -5.8203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9458    2.3687   -5.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    1.6462   -5.5736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1965    0.5786   -6.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    0.1320   -7.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985    0.0142   -6.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    2.5376   -5.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388    1.8088   -5.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4728    2.8014   -4.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    0.7758   -4.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4395   -0.2094   -4.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344   -0.1108   -4.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8017   -1.1300   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0858    0.8014   -3.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    0.1791   -4.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -0.7808   -3.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7359   -1.9030   -3.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -0.3982   -1.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3154   -0.6764   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -0.5406    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -1.3624   -1.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.8937   -0.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3847   -0.5842    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    0.2426    1.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.1909    1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.1497   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.3803   -0.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0385    0.6483   -1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.5718   -1.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2166   -1.9651   -2.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -2.0048   -4.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -2.3985   -4.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -1.6765   -4.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -2.5939   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -3.8213   -0.7722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8280   -4.7800   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -3.8092    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1931   -2.9396    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -5.2063    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -5.3936    1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -2.0813    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    1.1950   -4.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    2.7639   -4.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2808    2.5046   -3.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    2.9771   -3.6267 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6840    2.2037   -4.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    2.4283   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.9659   -2.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    2.8192    1.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    4.1955    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    5.0301    1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    4.7137    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    6.0674    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    7.1610    2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    7.1101    3.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    8.3289    4.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    8.3602    5.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    7.2400    6.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    7.1957    7.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    6.9543    8.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424    6.9547   10.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    5.9152   10.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649  -13.2080    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677  -13.2284    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972  -12.4261   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758  -10.9532    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337  -11.4686    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913  -10.6405   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957  -10.2017   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -8.2900   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -8.5975    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -9.4740    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -9.6581    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -6.9812    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -7.7563    2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -6.9177    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -7.6576    3.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -5.7541    3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -4.9910    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -4.9884    3.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -5.5006    5.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -2.9319    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -3.5660    4.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -2.8056    4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -3.4310    6.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -1.0650    6.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -1.5031    6.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    0.4359    4.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.9458    3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.1136    3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    1.7208    4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    2.1066    3.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.1440    3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    2.8652    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    0.5121    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.4729    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262    2.8906   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    5.1194   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    5.6847   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    4.0868   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    6.1569   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    2.1701   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.5266   -4.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    0.3859   -6.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    2.6721   -8.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    1.1156   -9.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.1588   -8.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    1.8253   -8.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    3.9028   -8.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    0.8406   -5.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -0.8434   -7.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    3.4314   -5.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    2.9028   -6.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990    1.4077   -6.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0276    3.3526   -4.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757    1.3780   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2800   -0.9963   -5.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5522   -0.6960   -4.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3149   -1.3476   -3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3139   -2.0486   -4.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -0.4323   -5.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -1.2889   -3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947   -2.4440   -4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935    0.6175   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667   -1.7157   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -0.0443   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978   -0.4729    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -0.8927    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    0.7028   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    0.9478    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -0.6263   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    1.5174   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.1671   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -2.2341   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -2.7718   -5.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -1.5622   -5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -3.1957   -4.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -2.9471   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -4.3108   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -4.9959   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -3.7988    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -3.3182   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -5.2002   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -6.0078    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -4.8340    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    3.8252   -5.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    1.5268   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    3.9984   -3.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    1.2549   -4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710    1.3392   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    3.9477   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    2.1769    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    4.5194    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.0058    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372    6.1490    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351    6.2593    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    7.1684    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    8.1516    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    6.1966    4.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    7.0903    3.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    9.2170    3.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    8.4262    3.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437    8.2407    6.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    9.3279    6.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.2503    6.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    7.3367    5.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    6.2996    8.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    8.1026    8.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    5.9655    8.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    7.7293    8.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    7.9481   10.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    6.6391   10.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0840    9.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    6.3891   10.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    5.5053   11.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB
alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide	HMDB
alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-glucosyl-1,1'-ceramide	HMDB
Ganglioside GD3	HMDB
Ganglioside glac2	HMDB
GD3	HMDB
Glac2	HMDB
II3(neuac)2-laccer	HMDB
LMG 4	HMDB
N,N'-diacetyl-ganglioside GD3	HMDB
N,N'-diacetylganglioside GD3	HMDB
N-Acetylneuraminyl N-acetylneuraminylgalactosylglucosylceramide	HMDB
NeuAc-alpha2->8neuac-alpha2->3gal-beta1->4GLC-beta1->1'cer	HMDB
NeuAc-alpha2->8neuac2->3laccer	HMDB
NeuAc-GD3	HMDB

Chemical Formula

C₆₄H₁₁₃N₃O₂₉

Average Molecular Weight

1388.5847

Monoisotopic Molecular Weight

1387.745974669

IUPAC Name

(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C64H113N3O29/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-39(74)38(67-46(78)28-26-24-22-19-14-12-10-8-6-2)35-89-59-53(83)52(82)55(45(34-71)91-59)92-60-54(84)58(50(80)43(32-69)90-60)96-64(62(87)88)30-41(76)48(66-37(4)73)57(95-64)51(81)44(33-70)93-63(61(85)86)29-40(75)47(65-36(3)72)56(94-63)49(79)42(77)31-68/h25,27,38-45,47-60,68-71,74-77,79-84H,5-24,26,28-35H2,1-4H3,(H,65,72)(H,66,73)(H,67,78)(H,85,86)(H,87,88)/b27-25+/t38-,39+,40-,41-,42+,43+,44+,45+,47+,48+,49+,50-,51+,52+,53?,54+,55+,56?,57?,58-,59+,60-,63+,64-/m0/s1

InChI Key

FLBTXIPIINJPIM-KNHVHYCVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Gangliosides

Alternative Parents

Substituents

Neuaca2-3galb1-4glcb-cer_backbone
Glycosyl-n-acylsphingosine
Oligosaccharide
N-acylneuraminic acid or derivatives
N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Oxane
Pyran
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Adrenal Medulla (HMDB: HMDB0004911)

Organ

Brain (HMDB: HMDB0004911)

Cell

Neuron (HMDB: HMDB0004911)

Cellular substructure

Membrane (HMDB: HMDB0004911)
Extracellular (HMDB: HMDB0004911)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.07	ALOGPS
logP	0.74	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	518.96 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	332.74 m³·mol⁻¹	ChemAxon
Polarizability	150.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/12:0) 10V, Positive-QTOF	splash10-007a-4109501300-87f686bb1c1bd3787e0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/12:0) 20V, Positive-QTOF	splash10-03mi-1156908800-e242207c4dce508ddfe4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/12:0) 40V, Positive-QTOF	splash10-0019-4789400300-b467275a3ec396e97d39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/12:0) 10V, Negative-QTOF	splash10-000i-5095110000-4e2c2e5b7855d12d7d49	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/12:0) 20V, Negative-QTOF	splash10-001i-2092001000-e23a4847147b1064cf17	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:1/12:0) 40V, Negative-QTOF	splash10-052g-8394513140-9b2c05af0a01546cc694	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Adrenal Medulla
Brain
Neuron

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023502

KNApSAcK ID

Not Available

Chemspider ID

16744910

KEGG Compound ID

C06133

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7167

PubChem Compound

20057321

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

GD3_HS

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Baric I, Fumic K, Glenn B, Cuk M, Schulze A, Finkelstein JD, James SJ, Mejaski-Bosnjak V, Pazanin L, Pogribny IP, Rados M, Sarnavka V, Scukanec-Spoljar M, Allen RH, Stabler S, Uzelac L, Vugrek O, Wagner C, Zeisel S, Mudd SH: S-adenosylhomocysteine hydrolase deficiency in a human: a genetic disorder of methionine metabolism. Proc Natl Acad Sci U S A. 2004 Mar 23;101(12):4234-9. Epub 2004 Mar 15. [PubMed:15024124 ]
Kristjansdottir R, Uvebrant P, Lekman A, Mansson JE: Cerebrospinal fluid markers in children with cerebral white matter abnormalities. Neuropediatrics. 2001 Aug;32(4):176-82. [PubMed:11571697 ]
Bajorin DF, Chapman PB, Wong GY, Cody BV, Cordon-Cardo C, Dantes L, Templeton MA, Scheinberg D, Oettgen HF, Houghton AN: Treatment with high dose mouse monoclonal (anti-GD3) antibody R24 in patients with metastatic melanoma. Melanoma Res. 1992 Dec;2(5-6):355-62. [PubMed:1292783 ]
Reaman GH, Taylor BJ, Merritt WD: Anti-GD3 monoclonal antibody analysis of childhood T-cell acute lymphoblastic leukemia: detection of a target antigen for antibody-mediated cytolysis. Cancer Res. 1990 Jan 1;50(1):202-5. [PubMed:2403416 ]
Reivinen J, Holthofer H, Miettinen A: O-acetyl GD3 ganglioside in human peripheral blood T lymphocytes. Int Immunol. 1994 Sep;6(9):1409-16. [PubMed:7819150 ]
Dippold W, Bernhard H, Meyer zum Buschenfelde KH: Immunological response to intrathecal and systemic treatment with ganglioside antibody R-24 in patients with malignant melanoma. Eur J Cancer. 1994;30A(2):137-44. [PubMed:8155384 ]
Lekman A, Fredman P: A new procedure for determining ganglioside GD3 a potential glial cell activation marker in cerebrospinal fluid. Neurochem Int. 1998 Aug;33(2):103-8. [PubMed:9761454 ]

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Alpha-N-acetylneuraminide alpha-2,8-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
Gene Name:: ST8SIA1
Uniprot ID:: Q92185
Molecular weight:: 40518.655

Enzyme Details

2. 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

3. 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

4. Beta-1,4 N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Involved in the biosynthesis of gangliosides GM2, GD2 and GA2.
Gene Name:: B4GALNT1
Uniprot ID:: Q00973
Molecular weight:: 58881.78

Enzyme Details

5. 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

6. 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

7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Enzyme Details

8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGP
Uniprot ID:: P57054
Molecular weight:: 18089.055

Enzyme Details

9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGC
Uniprot ID:: Q92535
Molecular weight:: 33582.18

Enzyme Details

10. Ganglioside GM2 activator

General function:: Involved in sphingolipid activator protein activity
Specific function:: Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
Gene Name:: GM2A
Uniprot ID:: P17900
Molecular weight:: 20838.1

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GD3 (d18:1/12:0) (HMDB0004911)

MOL for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

3D MOL for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

3D SDF for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

3D-SDF for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

PDB for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

3D PDB for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

SMILES for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

INCHI for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

Structure for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

3D Structure for HMDB0004911 (Ganglioside GD3 (d18:1/12:0))

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes