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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (46) Show 46 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-03-24 16:18:50 UTC

Update Date

2022-11-30 19:04:05 UTC

HMDB ID

HMDB0011896

Secondary Accession Numbers

HMDB11896

Metabolite Identification

Common Name

Ganglioside GM2 (d18:0/16:0)

Description

Ganglioside GM2 (d18:0/16:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GM2 (d18:0/16:0) is a GM2 ganglioside. 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 GM2 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. G(M2) Ganglioside accumulates due to a deficiency of hexosaminidase A or B (beta-N-acetylhexosaminidase), or GM2 activator protein, resulting in Gangliosidoses. Gangliosidoses include heredity metabolic disorders that include Tay-Sachs disease and Sandhoff disease. Gangliosides GM2 is especially common in the nervous tissue of the brain. In the United States, about 1 in 27 to 1 in 30 Ashkenazi Jews is a recessive carrier. French Canadians and the Cajun community of Louisiana have an occurrence similar to the Ashkenazi Jews.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 02241202282D          

 94 97  0  0  1  0            999 V2000
    5.7450   -5.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -6.4043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2538   -6.9334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3956   -7.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1704   -8.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8033   -7.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6614   -6.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -8.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -8.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -6.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -9.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -9.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -8.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -6.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2623   -7.4740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9635   -7.9086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6905   -7.5187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7164   -6.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0152   -6.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4435   -6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917   -7.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -8.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -5.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6846  -11.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1576  -11.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4438  -12.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3444  -11.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581  -10.9805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5851  -10.3457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2989   -9.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857   -9.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9587  -10.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449  -10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180  -11.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9048  -11.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600  -11.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559  -12.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088  -10.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042  -12.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -8.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482   -8.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4582   -8.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3983  -10.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1796   -5.0795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1651   -5.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8722   -6.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5938   -5.9295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6083   -5.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9012   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300   -4.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3009   -6.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8577   -7.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7509   -5.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0485   -5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -4.6909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4773   -5.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1877   -4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9062   -5.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6166   -4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3351   -5.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0455   -4.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7639   -5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4743   -4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1929   -5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9033   -4.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6217   -5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3321   -4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0506   -5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7609   -4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4794   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4853   -5.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7509   -3.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1899   -4.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3245   -3.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6107   -3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8955   -3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1817   -3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4666   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7528   -3.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0377   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3239   -3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6088   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1798   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4660   -3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672   -2.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0396   -3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7534   -3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4685   -3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1824   -3.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  1  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18  8  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  1  0  0  0
 20 21  1  0  0  0  0
 20 24  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 46  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  1  0  0  0
 34 25  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  6  0  0  0
 38 39  1  0  0  0  0
 38 41  1  1  0  0  0
 39 40  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 48 47  1  1  0  0  0
 47 57  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 23  1  6  0  0  0
 50 51  1  0  0  0  0
 50 56  1  1  0  0  0
 51 52  1  0  0  0  0
 51 55  1  6  0  0  0
 52 53  1  0  0  0  0
 52 54  1  1  0  0  0
 58 54  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
 67 66  1  0  0  0  0
 68 67  1  0  0  0  0
 69 68  1  0  0  0  0
 70 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 71  1  0  0  0  0
 73 72  1  0  0  0  0
 74 73  1  0  0  0  0
 60 75  1  1  0  0  0
 59 76  1  6  0  0  0
 77 74  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 76  1  0  0  0  0
 89 90  2  0  0  0  0
 91 78  1  0  0  0  0
 92 91  1  0  0  0  0
 93 92  1  0  0  0  0
 94 93  1  0  0  0  0
M  END

HMDB0011896
     RDKit          3D
Ganglioside GM2 (d18:0/16:0)
214217  0  0  0  0  0  0  0  0999 V2000
   -0.1305   11.9010   -4.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   12.0901   -3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   10.9585   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    9.7276   -2.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    8.7629   -3.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    7.9449   -3.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    8.6974   -2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    7.8896   -2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    6.8076   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    7.2925   -4.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    6.3888   -5.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    5.1880   -5.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    4.0215   -5.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    2.8514   -6.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.6440   -5.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.9850   -4.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230    1.5719   -3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -0.3755   -3.9647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.0909   -3.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2030   -2.0117   -2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -1.4510   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.5067   -0.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3745   -2.4407   -0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -2.4931    0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9318   -2.2699   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -3.3220   -1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.5726    1.1267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1425   -1.2417    2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.1326    2.8242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2855   -0.3869    4.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.3666    4.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6480   -0.0388    6.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.0429    6.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    0.1544    3.6913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4041   -1.1659    3.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -2.0252    3.7768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6563   -3.0305    4.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241202282D          

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M  END
> <DATABASE_ID>
HMDB0011896

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](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@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C66H120N2O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(75)43(68-50(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-87-63-56(83)55(82)58(48(37-71)89-63)91-64-57(84)61(59(49(38-72)90-64)92-62-42(33-40(3)73)52(79)54(81)47(36-70)88-62)94-66(65(85)86)34-45(76)51(67-41(4)74)60(93-66)53(80)46(77)35-69/h42-49,51-64,69-72,75-77,79-84H,5-39H2,1-4H3,(H,67,74)(H,68,78)(H,85,86)/t42-,43+,44-,45+,46-,47-,48-,49-,51-,52-,53-,54+,55-,56-,57-,58-,59+,60?,61-,62+,63-,64+,66+/m1/s1

> <INCHI_KEY>
DHKHQJJJGFMATL-NIFOSJJTSA-N

> <FORMULA>
C66H120N2O26

> <MOLECULAR_WEIGHT>
1357.6568

> <EXACT_MASS>
1356.812932022

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
152.28203785396323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.085370810666673

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.863095472764376

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.820121970889766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5170531529252953

> <JCHEM_POLAR_SURFACE_AREA>
449.40000000000003

> <JCHEM_REFRACTIVITY>
335.25430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011896
     RDKit          3D
Ganglioside GM2 (d18:0/16:0)
214217  0  0  0  0  0  0  0  0999 V2000
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M  END

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  C   UNK     0      10.724 -10.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.989 -11.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.807 -12.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.072 -14.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.518 -14.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.699 -14.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.435 -12.484   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.066 -14.679   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.783 -16.506   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.890 -15.447   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.361 -12.413   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.278  -9.908   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.229 -17.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.494 -18.552   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.410 -16.047   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.162 -11.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.471 -12.412   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.423 -13.951   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.732 -14.763   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.089 -14.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.137 -12.496   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.828 -11.684   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.495 -11.768   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      19.398 -14.847   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.521 -16.625   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.967  -9.827   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.811 -21.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.828 -22.201   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.362 -23.645   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      19.310 -21.941   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      18.775 -20.497   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.759 -19.312   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.225 -17.868   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.707 -17.608   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.723 -18.793   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.257 -20.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.274 -21.422   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.756 -21.163   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.739 -22.388   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.291 -23.881   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.203 -19.670   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.808 -22.867   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.300 -16.378   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.450 -15.271   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      19.522 -16.336   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.277 -19.571   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.549  -8.688   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.869  -9.482   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.842 -11.021   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.161 -11.815   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.508 -11.068   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.535  -9.529   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      22.216  -8.735   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      24.883  -8.782   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.828 -11.862   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.134 -13.355   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.202  -9.435   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      26.224  -9.539   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.550  -8.756   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.891  -9.513   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      30.217  -8.730   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.558  -9.487   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.884  -8.705   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.226  -9.462   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.552  -8.679   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.893  -9.435   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      38.219  -8.653   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.560  -9.410   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      40.886  -8.627   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      42.227  -9.384   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      43.553  -8.601   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      44.894  -9.358   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      46.220  -8.575   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      47.562  -9.332   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      28.906 -11.053   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0      27.535  -7.216   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      48.888  -8.549   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      43.539  -7.240   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      42.207  -6.468   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      40.872  -7.236   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      39.539  -6.464   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      38.204  -7.232   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      36.872  -6.460   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      35.537  -7.228   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      34.205  -6.456   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      32.870  -7.224   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      31.537  -6.452   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      30.202  -7.220   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      28.870  -6.448   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      28.872  -4.908   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      44.874  -6.472   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      46.206  -7.244   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      47.541  -6.476   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      48.874  -7.248   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    2    6                                                       
CONECT    8    6   18                                                       
CONECT    9    5   13                                                       
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   26                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19    8                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   17   21                                                       
CONECT   23   21   49                                                       
CONECT   24   20                                                            
CONECT   25   19   34                                                       
CONECT   26   16                                                            
CONECT   27   28                                                            
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43   25                                             
CONECT   35   34   36                                                       
CONECT   36   31   35   37                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   34   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   32                                                            
CONECT   47   48   57                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   23                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   48   52                                                       
CONECT   54   52   58                                                       
CONECT   55   51                                                            
CONECT   56   50                                                            
CONECT   57   47                                                            
CONECT   58   54   59                                                       
CONECT   59   58   60   76                                                  
CONECT   60   59   61   75                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   77                                                       
CONECT   75   60                                                            
CONECT   76   59   89                                                       
CONECT   77   74                                                            
CONECT   78   79   91                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   76   90                                                  
CONECT   90   89                                                            
CONECT   91   78   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

COMPND    HMDB0011896
HETATM    1  C1  UNL     1      -0.131  11.901  -4.188  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.266  12.090  -3.260  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.701  10.958  -2.405  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.201   9.728  -2.984  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.515   8.763  -3.831  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.385   7.945  -3.323  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.844   8.697  -2.981  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.947   7.890  -2.406  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.589   6.808  -3.196  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.246   7.293  -4.437  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.062   6.389  -5.238  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.673   5.188  -5.913  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.183   4.022  -5.084  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.909   2.851  -6.023  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.386   1.644  -5.350  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.253   0.985  -4.376  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.223   1.572  -3.859  1.00  0.00           O  
HETATM   18  N1  UNL     1       3.054  -0.375  -3.965  1.00  0.00           N  
HETATM   19  C17 UNL     1       3.893  -1.091  -3.049  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.203  -2.012  -2.124  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.303  -1.451  -1.224  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.678  -2.507  -0.485  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.375  -2.441  -0.916  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.616  -2.493   0.022  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.932  -2.270  -0.663  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.083  -3.322  -1.607  1.00  0.00           O  
HETATM   27  C22 UNL     1      -0.272  -1.573   1.127  1.00  0.00           C  
HETATM   28  O5  UNL     1      -1.142  -1.242   2.062  1.00  0.00           O  
HETATM   29  C23 UNL     1      -1.037  -0.133   2.824  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.286  -0.387   4.129  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.267   0.367   4.663  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.648  -0.039   6.077  1.00  0.00           C  
HETATM   33  O7  UNL     1      -1.485   0.043   6.884  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.477   0.154   3.691  1.00  0.00           C  
HETATM   35  O8  UNL     1      -3.404  -1.166   3.247  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.332  -2.025   3.777  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.656  -3.031   4.571  1.00  0.00           O  
HETATM   38  C28 UNL     1      -4.583  -3.613   5.401  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.852  -4.438   6.451  1.00  0.00           C  
HETATM   40  O10 UNL     1      -4.769  -5.011   7.334  1.00  0.00           O  
HETATM   41  C30 UNL     1      -5.596  -4.432   4.692  1.00  0.00           C  
HETATM   42  O11 UNL     1      -5.001  -5.646   4.338  1.00  0.00           O  
HETATM   43  C31 UNL     1      -6.136  -3.663   3.518  1.00  0.00           C  
HETATM   44  O12 UNL     1      -6.905  -4.460   2.680  1.00  0.00           O  
HETATM   45  C32 UNL     1      -5.061  -2.883   2.794  1.00  0.00           C  
HETATM   46  C33 UNL     1      -5.629  -2.150   1.618  1.00  0.00           C  
HETATM   47  C34 UNL     1      -6.337  -3.104   0.744  1.00  0.00           C  
HETATM   48  C35 UNL     1      -5.546  -4.137   0.008  1.00  0.00           C  
HETATM   49  O13 UNL     1      -7.574  -3.083   0.603  1.00  0.00           O  
HETATM   50  C36 UNL     1      -3.210   1.101   2.567  1.00  0.00           C  
HETATM   51  O14 UNL     1      -4.025   0.907   1.578  1.00  0.00           O  
HETATM   52  C37 UNL     1      -4.709   1.870   0.907  1.00  0.00           C  
HETATM   53  C38 UNL     1      -3.652   2.239  -0.277  1.00  0.00           C  
HETATM   54  O15 UNL     1      -3.496   3.341  -0.666  1.00  0.00           O  
HETATM   55  O16 UNL     1      -2.976   1.155  -0.787  1.00  0.00           O  
HETATM   56  C39 UNL     1      -4.815   3.143   1.590  1.00  0.00           C  
HETATM   57  C40 UNL     1      -5.537   4.212   0.804  1.00  0.00           C  
HETATM   58  O17 UNL     1      -6.087   5.076   1.779  1.00  0.00           O  
HETATM   59  C41 UNL     1      -6.580   3.631  -0.104  1.00  0.00           C  
HETATM   60  N2  UNL     1      -6.331   3.918  -1.530  1.00  0.00           N  
HETATM   61  C42 UNL     1      -6.339   5.036  -2.246  1.00  0.00           C  
HETATM   62  C43 UNL     1      -6.028   4.951  -3.772  1.00  0.00           C  
HETATM   63  O18 UNL     1      -6.562   6.280  -1.980  1.00  0.00           O  
HETATM   64  C44 UNL     1      -6.852   2.179   0.108  1.00  0.00           C  
HETATM   65  C45 UNL     1      -7.711   1.889   1.275  1.00  0.00           C  
HETATM   66  O19 UNL     1      -8.063   0.499   1.273  1.00  0.00           O  
HETATM   67  C46 UNL     1      -9.074   2.552   1.309  1.00  0.00           C  
HETATM   68  O20 UNL     1      -9.083   3.916   1.346  1.00  0.00           O  
HETATM   69  C47 UNL     1      -9.742   2.103   2.631  1.00  0.00           C  
HETATM   70  O21 UNL     1     -11.022   2.581   2.736  1.00  0.00           O  
HETATM   71  O22 UNL     1      -5.676   1.380   0.094  1.00  0.00           O  
HETATM   72  C48 UNL     1      -1.729   1.118   2.288  1.00  0.00           C  
HETATM   73  O23 UNL     1      -1.175   2.198   2.971  1.00  0.00           O  
HETATM   74  C49 UNL     1       0.802  -2.485   1.873  1.00  0.00           C  
HETATM   75  O24 UNL     1       1.020  -2.073   3.128  1.00  0.00           O  
HETATM   76  C50 UNL     1       1.984  -2.326   0.937  1.00  0.00           C  
HETATM   77  O25 UNL     1       2.980  -3.203   1.349  1.00  0.00           O  
HETATM   78  C51 UNL     1       4.780  -1.984  -3.971  1.00  0.00           C  
HETATM   79  O26 UNL     1       4.001  -2.819  -4.694  1.00  0.00           O  
HETATM   80  C52 UNL     1       5.875  -2.645  -3.204  1.00  0.00           C  
HETATM   81  C53 UNL     1       6.709  -3.516  -4.060  1.00  0.00           C  
HETATM   82  C54 UNL     1       6.183  -4.673  -4.756  1.00  0.00           C  
HETATM   83  C55 UNL     1       5.630  -5.796  -3.979  1.00  0.00           C  
HETATM   84  C56 UNL     1       4.415  -5.570  -3.161  1.00  0.00           C  
HETATM   85  C57 UNL     1       3.950  -6.862  -2.490  1.00  0.00           C  
HETATM   86  C58 UNL     1       4.959  -7.429  -1.557  1.00  0.00           C  
HETATM   87  C59 UNL     1       5.263  -6.444  -0.480  1.00  0.00           C  
HETATM   88  C60 UNL     1       6.304  -6.973   0.519  1.00  0.00           C  
HETATM   89  C61 UNL     1       6.533  -5.871   1.510  1.00  0.00           C  
HETATM   90  C62 UNL     1       7.520  -6.241   2.581  1.00  0.00           C  
HETATM   91  C63 UNL     1       6.993  -7.412   3.375  1.00  0.00           C  
HETATM   92  C64 UNL     1       7.917  -7.814   4.507  1.00  0.00           C  
HETATM   93  C65 UNL     1       7.232  -9.016   5.191  1.00  0.00           C  
HETATM   94  C66 UNL     1       8.062  -9.488   6.363  1.00  0.00           C  
HETATM   95  H1  UNL     1      -0.338  11.387  -5.130  1.00  0.00           H  
HETATM   96  H2  UNL     1       0.768  11.459  -3.701  1.00  0.00           H  
HETATM   97  H3  UNL     1       0.267  12.918  -4.529  1.00  0.00           H  
HETATM   98  H4  UNL     1      -0.960  12.919  -2.543  1.00  0.00           H  
HETATM   99  H5  UNL     1      -2.148  12.578  -3.783  1.00  0.00           H  
HETATM  100  H6  UNL     1      -0.947  10.789  -1.584  1.00  0.00           H  
HETATM  101  H7  UNL     1      -2.592  11.356  -1.738  1.00  0.00           H  
HETATM  102  H8  UNL     1      -3.221   9.940  -3.536  1.00  0.00           H  
HETATM  103  H9  UNL     1      -2.684   9.148  -2.079  1.00  0.00           H  
HETATM  104  H10 UNL     1      -2.287   8.012  -4.262  1.00  0.00           H  
HETATM  105  H11 UNL     1      -1.140   9.227  -4.794  1.00  0.00           H  
HETATM  106  H12 UNL     1      -0.135   7.190  -4.141  1.00  0.00           H  
HETATM  107  H13 UNL     1      -0.746   7.333  -2.425  1.00  0.00           H  
HETATM  108  H14 UNL     1       1.233   9.143  -3.951  1.00  0.00           H  
HETATM  109  H15 UNL     1       0.659   9.544  -2.301  1.00  0.00           H  
HETATM  110  H16 UNL     1       1.553   7.464  -1.424  1.00  0.00           H  
HETATM  111  H17 UNL     1       2.740   8.616  -2.019  1.00  0.00           H  
HETATM  112  H18 UNL     1       3.318   6.298  -2.513  1.00  0.00           H  
HETATM  113  H19 UNL     1       1.761   6.058  -3.402  1.00  0.00           H  
HETATM  114  H20 UNL     1       2.484   7.873  -5.067  1.00  0.00           H  
HETATM  115  H21 UNL     1       3.932   8.146  -4.100  1.00  0.00           H  
HETATM  116  H22 UNL     1       4.995   6.163  -4.538  1.00  0.00           H  
HETATM  117  H23 UNL     1       4.657   7.050  -5.999  1.00  0.00           H  
HETATM  118  H24 UNL     1       2.896   5.432  -6.701  1.00  0.00           H  
HETATM  119  H25 UNL     1       4.540   4.784  -6.556  1.00  0.00           H  
HETATM  120  H26 UNL     1       3.877   3.762  -4.309  1.00  0.00           H  
HETATM  121  H27 UNL     1       2.195   4.279  -4.664  1.00  0.00           H  
HETATM  122  H28 UNL     1       3.866   2.580  -6.545  1.00  0.00           H  
HETATM  123  H29 UNL     1       2.239   3.254  -6.814  1.00  0.00           H  
HETATM  124  H30 UNL     1       2.103   0.929  -6.185  1.00  0.00           H  
HETATM  125  H31 UNL     1       1.352   1.851  -4.896  1.00  0.00           H  
HETATM  126  H32 UNL     1       2.224  -0.887  -4.375  1.00  0.00           H  
HETATM  127  H33 UNL     1       4.558  -0.349  -2.574  1.00  0.00           H  
HETATM  128  H34 UNL     1       2.530  -2.669  -2.772  1.00  0.00           H  
HETATM  129  H35 UNL     1       3.860  -2.713  -1.587  1.00  0.00           H  
HETATM  130  H36 UNL     1       2.133  -3.440  -0.889  1.00  0.00           H  
HETATM  131  H37 UNL     1      -0.680  -3.579   0.428  1.00  0.00           H  
HETATM  132  H38 UNL     1      -1.876  -1.351  -1.239  1.00  0.00           H  
HETATM  133  H39 UNL     1      -2.824  -2.367  -0.011  1.00  0.00           H  
HETATM  134  H40 UNL     1      -2.244  -4.159  -1.072  1.00  0.00           H  
HETATM  135  H41 UNL     1       0.368  -0.738   0.727  1.00  0.00           H  
HETATM  136  H42 UNL     1       0.051   0.172   2.717  1.00  0.00           H  
HETATM  137  H43 UNL     1      -1.994   1.419   4.750  1.00  0.00           H  
HETATM  138  H44 UNL     1      -3.018  -1.046   6.200  1.00  0.00           H  
HETATM  139  H45 UNL     1      -3.292   0.744   6.530  1.00  0.00           H  
HETATM  140  H46 UNL     1      -1.125  -0.888   7.027  1.00  0.00           H  
HETATM  141  H47 UNL     1      -4.385   0.366   4.294  1.00  0.00           H  
HETATM  142  H48 UNL     1      -5.010  -1.487   4.451  1.00  0.00           H  
HETATM  143  H49 UNL     1      -5.147  -2.780   5.922  1.00  0.00           H  
HETATM  144  H50 UNL     1      -3.050  -3.859   6.927  1.00  0.00           H  
HETATM  145  H51 UNL     1      -3.330  -5.304   5.963  1.00  0.00           H  
HETATM  146  H52 UNL     1      -4.406  -5.251   8.203  1.00  0.00           H  
HETATM  147  H53 UNL     1      -6.415  -4.652   5.403  1.00  0.00           H  
HETATM  148  H54 UNL     1      -5.699  -6.331   4.182  1.00  0.00           H  
HETATM  149  H55 UNL     1      -6.849  -2.889   3.928  1.00  0.00           H  
HETATM  150  H56 UNL     1      -6.447  -5.312   2.533  1.00  0.00           H  
HETATM  151  H57 UNL     1      -4.293  -3.606   2.380  1.00  0.00           H  
HETATM  152  H58 UNL     1      -4.828  -1.678   1.039  1.00  0.00           H  
HETATM  153  H59 UNL     1      -6.329  -1.388   2.040  1.00  0.00           H  
HETATM  154  H60 UNL     1      -4.906  -3.668  -0.742  1.00  0.00           H  
HETATM  155  H61 UNL     1      -4.949  -4.720   0.753  1.00  0.00           H  
HETATM  156  H62 UNL     1      -6.264  -4.869  -0.435  1.00  0.00           H  
HETATM  157  H63 UNL     1      -3.381   2.140   2.989  1.00  0.00           H  
HETATM  158  H64 UNL     1      -2.049   1.020  -1.051  1.00  0.00           H  
HETATM  159  H65 UNL     1      -5.136   3.112   2.656  1.00  0.00           H  
HETATM  160  H66 UNL     1      -3.751   3.570   1.695  1.00  0.00           H  
HETATM  161  H67 UNL     1      -4.833   4.812   0.243  1.00  0.00           H  
HETATM  162  H68 UNL     1      -6.711   5.661   1.236  1.00  0.00           H  
HETATM  163  H69 UNL     1      -7.482   4.242   0.116  1.00  0.00           H  
HETATM  164  H70 UNL     1      -6.115   2.986  -2.051  1.00  0.00           H  
HETATM  165  H71 UNL     1      -5.065   5.464  -3.944  1.00  0.00           H  
HETATM  166  H72 UNL     1      -5.950   3.885  -4.049  1.00  0.00           H  
HETATM  167  H73 UNL     1      -6.811   5.443  -4.330  1.00  0.00           H  
HETATM  168  H74 UNL     1      -7.391   1.815  -0.816  1.00  0.00           H  
HETATM  169  H75 UNL     1      -7.221   2.091   2.238  1.00  0.00           H  
HETATM  170  H76 UNL     1      -7.518   0.066   0.552  1.00  0.00           H  
HETATM  171  H77 UNL     1      -9.738   2.184   0.501  1.00  0.00           H  
HETATM  172  H78 UNL     1      -9.742   4.316   0.724  1.00  0.00           H  
HETATM  173  H79 UNL     1      -9.722   0.999   2.656  1.00  0.00           H  
HETATM  174  H80 UNL     1      -9.136   2.449   3.496  1.00  0.00           H  
HETATM  175  H81 UNL     1     -11.591   2.075   3.344  1.00  0.00           H  
HETATM  176  H82 UNL     1      -1.545   1.316   1.243  1.00  0.00           H  
HETATM  177  H83 UNL     1      -0.629   2.784   2.401  1.00  0.00           H  
HETATM  178  H84 UNL     1       0.450  -3.510   1.832  1.00  0.00           H  
HETATM  179  H85 UNL     1       1.860  -2.471   3.489  1.00  0.00           H  
HETATM  180  H86 UNL     1       2.377  -1.277   1.179  1.00  0.00           H  
HETATM  181  H87 UNL     1       3.709  -2.760   1.842  1.00  0.00           H  
HETATM  182  H88 UNL     1       5.305  -1.262  -4.685  1.00  0.00           H  
HETATM  183  H89 UNL     1       3.052  -2.798  -4.629  1.00  0.00           H  
HETATM  184  H90 UNL     1       6.593  -1.748  -2.926  1.00  0.00           H  
HETATM  185  H91 UNL     1       5.641  -3.018  -2.205  1.00  0.00           H  
HETATM  186  H92 UNL     1       7.144  -2.791  -4.876  1.00  0.00           H  
HETATM  187  H93 UNL     1       7.680  -3.795  -3.530  1.00  0.00           H  
HETATM  188  H94 UNL     1       5.408  -4.398  -5.545  1.00  0.00           H  
HETATM  189  H95 UNL     1       7.024  -5.060  -5.444  1.00  0.00           H  
HETATM  190  H96 UNL     1       5.446  -6.650  -4.710  1.00  0.00           H  
HETATM  191  H97 UNL     1       6.424  -6.207  -3.265  1.00  0.00           H  
HETATM  192  H98 UNL     1       4.486  -4.802  -2.392  1.00  0.00           H  
HETATM  193  H99 UNL     1       3.511  -5.299  -3.811  1.00  0.00           H  
HETATM  194  HA0 UNL     1       3.642  -7.579  -3.278  1.00  0.00           H  
HETATM  195  HA1 UNL     1       3.013  -6.653  -1.891  1.00  0.00           H  
HETATM  196  HA2 UNL     1       5.887  -7.678  -2.084  1.00  0.00           H  
HETATM  197  HA3 UNL     1       4.546  -8.362  -1.068  1.00  0.00           H  
HETATM  198  HA4 UNL     1       5.580  -5.457  -0.830  1.00  0.00           H  
HETATM  199  HA5 UNL     1       4.291  -6.299   0.091  1.00  0.00           H  
HETATM  200  HA6 UNL     1       5.849  -7.843   1.036  1.00  0.00           H  
HETATM  201  HA7 UNL     1       7.240  -7.233  -0.038  1.00  0.00           H  
HETATM  202  HA8 UNL     1       6.842  -4.922   1.013  1.00  0.00           H  
HETATM  203  HA9 UNL     1       5.524  -5.655   1.956  1.00  0.00           H  
HETATM  204  HB0 UNL     1       8.489  -6.554   2.104  1.00  0.00           H  
HETATM  205  HB1 UNL     1       7.702  -5.368   3.247  1.00  0.00           H  
HETATM  206  HB2 UNL     1       6.014  -7.171   3.849  1.00  0.00           H  
HETATM  207  HB3 UNL     1       6.841  -8.285   2.742  1.00  0.00           H  
HETATM  208  HB4 UNL     1       8.893  -8.178   4.140  1.00  0.00           H  
HETATM  209  HB5 UNL     1       8.008  -7.037   5.287  1.00  0.00           H  
HETATM  210  HB6 UNL     1       7.105  -9.850   4.452  1.00  0.00           H  
HETATM  211  HB7 UNL     1       6.228  -8.693   5.490  1.00  0.00           H  
HETATM  212  HB8 UNL     1       7.361  -9.773   7.187  1.00  0.00           H  
HETATM  213  HB9 UNL     1       8.610 -10.390   6.052  1.00  0.00           H  
HETATM  214  HC0 UNL     1       8.781  -8.693   6.655  1.00  0.00           H  
CONECT    1    2   95   96   97
CONECT    2    3   98   99
CONECT    3    4  100  101
CONECT    4    5  102  103
CONECT    5    6  104  105
CONECT    6    7  106  107
CONECT    7    8  108  109
CONECT    8    9  110  111
CONECT    9   10  112  113
CONECT   10   11  114  115
CONECT   11   12  116  117
CONECT   12   13  118  119
CONECT   13   14  120  121
CONECT   14   15  122  123
CONECT   15   16  124  125
CONECT   16   17   17   18
CONECT   18   19  126
CONECT   19   20   78  127
CONECT   20   21  128  129
CONECT   21   22
CONECT   22   23   76  130
CONECT   23   24
CONECT   24   25   27  131
CONECT   25   26  132  133
CONECT   26  134
CONECT   27   28   74  135
CONECT   28   29
CONECT   29   30   72  136
CONECT   30   31
CONECT   31   32   34  137
CONECT   32   33  138  139
CONECT   33  140
CONECT   34   35   50  141
CONECT   35   36
CONECT   36   37   45  142
CONECT   37   38
CONECT   38   39   41  143
CONECT   39   40  144  145
CONECT   40  146
CONECT   41   42   43  147
CONECT   42  148
CONECT   43   44   45  149
CONECT   44  150
CONECT   45   46  151
CONECT   46   47  152  153
CONECT   47   48   49   49
CONECT   48  154  155  156
CONECT   50   51   72  157
CONECT   51   52
CONECT   52   53   56   71
CONECT   53   54   54   55
CONECT   55  158
CONECT   56   57  159  160
CONECT   57   58   59  161
CONECT   58  162
CONECT   59   60   64  163
CONECT   60   61  164
CONECT   61   62   63   63
CONECT   62  165  166  167
CONECT   64   65   71  168
CONECT   65   66   67  169
CONECT   66  170
CONECT   67   68   69  171
CONECT   68  172
CONECT   69   70  173  174
CONECT   70  175
CONECT   72   73  176
CONECT   73  177
CONECT   74   75   76  178
CONECT   75  179
CONECT   76   77  180
CONECT   77  181
CONECT   78   79   80  182
CONECT   79  183
CONECT   80   81  184  185
CONECT   81   82  186  187
CONECT   82   83  188  189
CONECT   83   84  190  191
CONECT   84   85  192  193
CONECT   85   86  194  195
CONECT   86   87  196  197
CONECT   87   88  198  199
CONECT   88   89  200  201
CONECT   89   90  202  203
CONECT   90   91  204  205
CONECT   91   92  206  207
CONECT   92   93  208  209
CONECT   93   94  210  211
CONECT   94  212  213  214
END

HMDB0011896
     RDKit          3D
Ganglioside GM2 (d18:0/16:0)
214217  0  0  0  0  0  0  0  0999 V2000
   -0.1305   11.9010   -4.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   12.0901   -3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   10.9585   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    9.7276   -2.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    8.7629   -3.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    7.9449   -3.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    8.6974   -2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    7.8896   -2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    6.8076   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    7.2925   -4.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    6.3888   -5.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    5.1880   -5.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    4.0215   -5.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    2.8514   -6.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.6440   -5.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.9850   -4.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230    1.5719   -3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -0.3755   -3.9647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.0909   -3.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2030   -2.0117   -2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -1.4510   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.5067   -0.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3745   -2.4407   -0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -2.4931    0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9318   -2.2699   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -3.3220   -1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.5726    1.1267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1425   -1.2417    2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.1326    2.8242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2855   -0.3869    4.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.3666    4.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6480   -0.0388    6.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.0429    6.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    0.1544    3.6913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4041   -1.1659    3.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -2.0252    3.7768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6563   -3.0305    4.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -3.6127    5.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8516   -4.4377    6.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -5.0113    7.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958   -4.4322    4.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0012   -5.6462    4.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -3.6635    3.5180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9053   -4.4602    2.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -2.8835    2.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6293   -2.1495    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3368   -3.1041    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -4.1372    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736   -3.0828    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    1.1014    2.5669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0248    0.9068    1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    1.8703    0.9067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6525    2.2392   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    3.3405   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.1552   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    3.1429    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    4.2125    0.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0870    5.0762    1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    3.6315   -0.1045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3308    3.9179   -1.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387    5.0364   -2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279    4.9508   -3.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623    6.2805   -1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    2.1792    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7111    1.8889    1.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0630    0.4993    1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0737    2.5519    1.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0829    3.9161    1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7423    2.1033    2.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0222    2.5808    2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756    1.3804    0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    1.1180    2.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1746    2.1980    2.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -2.4847    1.8734 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0195   -2.0726    3.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -2.3258    0.9374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9799   -3.2026    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -1.9841   -3.9713 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0009   -2.8191   -4.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748   -2.6454   -3.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085   -3.5162   -4.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -4.6729   -4.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -5.7962   -3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -5.5703   -3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -6.8618   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -7.4292   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -6.4438   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039   -6.9732    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333   -5.8707    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199   -6.2413    2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -7.4121    3.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -7.8144    4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -9.0159    5.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618   -9.4880    6.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   11.3871   -5.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   11.4590   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   12.9175   -4.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   12.9187   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   12.5777   -3.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   10.7893   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   11.3561   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    9.9401   -3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    9.1482   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    8.0116   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    9.2270   -4.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    7.1903   -4.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    7.3334   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    9.1434   -3.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    9.5436   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    7.4639   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    8.6163   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    6.2975   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    6.0579   -3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    7.8734   -5.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    8.1464   -4.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    6.1633   -4.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    7.0498   -5.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    5.4322   -6.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    4.7844   -6.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774    3.7624   -4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    4.2794   -4.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    2.5803   -6.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    3.2541   -6.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.9291   -6.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    1.8512   -4.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.8873   -4.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -0.3491   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -2.6685   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.7131   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -3.4405   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -3.5787    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.3510   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -2.3673   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -4.1590   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -0.7379    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.1720    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    1.4194    4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -1.0461    6.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    0.7441    6.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -0.8883    7.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    0.3660    4.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -1.4866    4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471   -2.7797    5.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -3.8592    6.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -5.3038    5.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -5.2513    8.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148   -4.6523    5.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989   -6.3305    4.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -2.8891    3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472   -5.3120    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -3.6065    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -1.6780    1.0391 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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB

Chemical Formula

C₆₆H₁₂₀N₂O₂₆

Average Molecular Weight

1357.6568

Monoisotopic Molecular Weight

1356.812932022

IUPAC Name

(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](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@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C66H120N2O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(75)43(68-50(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-87-63-56(83)55(82)58(48(37-71)89-63)91-64-57(84)61(59(49(38-72)90-64)92-62-42(33-40(3)73)52(79)54(81)47(36-70)88-62)94-66(65(85)86)34-45(76)51(67-41(4)74)60(93-66)53(80)46(77)35-69/h42-49,51-64,69-72,75-77,79-84H,5-39H2,1-4H3,(H,67,74)(H,68,78)(H,85,86)/t42-,43+,44-,45+,46-,47-,48-,49-,51-,52-,53-,54+,55-,56-,57-,58-,59+,60?,61-,62+,63-,64+,66+/m1/s1

InChI Key

DHKHQJJJGFMATL-NIFOSJJTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0011896)

Disposition

Biological location

Cell membrane (HMDB: HMDB0011896)

Cellular substructure

Organelle

Endosome

Endosome (HMDB: HMDB0011896)

Membrane (HMDB: HMDB0011896)
Extracellular (HMDB: HMDB0011896)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011896)

Source

Endogenous

Endogenous (HMDB: HMDB0011896)

Animal

Animal (HMDB: HMDB0011896)

Exogenous

Food

Food (HMDB: HMDB0011896)

Animal origin

Poultry

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

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0011896)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0011896)

Cellular process

Cell signaling (HMDB: HMDB0011896)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0011896)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.77	ALOGPS
logP	4.09	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	449.4 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	335.25 m³·mol⁻¹	ChemAxon
Polarizability	152.28 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 Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	332.093	30932474
DeepCCS	[M-H]-	330.401	30932474
DeepCCS	[M-2H]-	365.176	30932474
DeepCCS	[M+Na]+	338.653	30932474

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 GM2 (d18:0/16:0) 10V, Positive-QTOF	splash10-0abi-1019041000-d7d835954d61af9fa415	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:0/16:0) 20V, Positive-QTOF	splash10-0fk9-0191012000-6f80b5b8d737ee8bb5d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:0/16:0) 40V, Positive-QTOF	splash10-0acc-9761510000-e5469dbddb16464ebbc9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:0/16:0) 10V, Negative-QTOF	splash10-0a4i-6095000000-fbc5b571aaebac0bfc0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:0/16:0) 20V, Negative-QTOF	splash10-053r-3091003000-f732bf7e0911d509ff0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:0/16:0) 40V, Negative-QTOF	splash10-00kf-6293210100-9774f8c77461fcc53982	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

FDB028565

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481172

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
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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 46 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

References

Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Enzyme Details

2. Sialidase-3

General function:: Involved in exo-alpha-sialidase activity
Specific function:: Plays a role in modulating the ganglioside content of the lipid bilayer at the level of membrane-bound sialyl glycoconjugates
Gene Name:: NEU3
Uniprot ID:: Q9UQ49
Molecular weight:: 48251.5

References

Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

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. Lactosylceramide alpha-2,3-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
Gene Name:: ST3GAL5
Uniprot ID:: Q9UNP4
Molecular weight:: 45584.69

References

Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Enzyme Details

6. 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

References

Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Enzyme Details

7. 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

8. 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

9. 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

10. 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

Only showing the first 10 proteins. There are 46 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GM2 (d18:0/16:0) (HMDB0011896)

MOL for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

3D MOL for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

3D SDF for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

3D-SDF for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

PDB for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

3D PDB for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

SMILES for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

INCHI for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

Structure for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

3D Structure for HMDB0011896 (Ganglioside GM2 (d18:0/16:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

References

References

References

References