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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (41) Show 41 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-04 10:11:32 UTC

Update Date

2022-11-30 19:02:45 UTC

HMDB ID

HMDB0004923

Secondary Accession Numbers

HMDB04923

Metabolite Identification

Common Name

Ganglioside GD2 (d18:1/12:0)

Description

Ganglioside GD2 (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 GD2 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. The GD2 ganglioside is a cell surface component that appears on the surface of metastatic melanoma cells and is a marker for the progression of the disease.(PubMed ID 9216084)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 02231220102D          

110114  0  0  1  0            999 V2000
   13.2288   -6.8536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2288   -7.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5142   -6.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7998   -6.8536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7998   -7.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2577   -8.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2577   -9.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5432   -8.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -9.9169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8287   -8.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8287   -9.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5535  -10.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -9.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -8.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254   -7.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722   -9.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722   -8.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971   -6.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -6.4212    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
   13.7567   -7.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4067   -6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1260   -6.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8355   -6.9881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5548   -6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2644   -7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9837   -6.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6932   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125   -6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1221   -7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8413   -6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5509   -7.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2702   -6.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9797   -7.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6990   -6.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4086   -7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1279   -6.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8374   -7.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8258   -7.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1357   -5.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8550   -5.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8646   -4.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420  -12.2997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6603  -11.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344  -13.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709  -12.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6450  -13.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633  -13.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0891  -11.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739  -13.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7922  -13.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998  -12.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028  -13.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194  -12.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155  -13.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984  -11.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5567   -6.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374  -14.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9191  -14.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9413  -15.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932  -16.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480  -14.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3652  -14.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364  -15.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7489  -16.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113  -15.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364  -17.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0988  -16.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113  -17.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7489  -18.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988  -18.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738  -16.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8613  -15.9615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0363  -15.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238  -15.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113  -18.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364  -18.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988  -19.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364  -15.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6219  -14.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508  -14.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613  -17.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738  -15.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922  -10.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9922  -11.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2777  -10.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777  -11.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5632  -10.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5632  -11.4327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2880  -12.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487  -11.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487  -10.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -9.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446  -12.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446  -13.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591  -13.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301  -13.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5625   -5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837   -5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9912   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7125   -5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1412   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8488   -5.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2776   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9988   -5.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7063   -5.8809    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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  1  0  0  0
 11 15  1  1  0  0  0
 16 15  1  0  0  0  0
  8 17  1  6  0  0  0
  7 18  1  1  0  0  0
  6 18  1  6  0  0  0
  4 19  1  1  0  0  0
  1 20  1  1  0  0  0
  5 21  1  1  0  0  0
 22 21  1  0  0  0  0
  2 23  1  6  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 26 41  1  1  0  0  0
 25 42  1  6  0  0  0
 44 43  2  0  0  0  0
 42 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 48 51  1  6  0  0  0
 50 52  1  1  0  0  0
 45 13  1  6  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 53  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 45 56  1  1  0  0  0
 59 40  1  0  0  0  0
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 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 61 64  1  1  0  0  0
 60 65  1  6  0  0  0
 67 66  1  0  0  0  0
 68 66  1  0  0  0  0
 69 67  1  0  0  0  0
 70 68  1  0  0  0  0
 71 69  1  0  0  0  0
 71 70  1  0  0  0  0
 69 72  1  6  0  0  0
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 87 96  1  6  0  0  0
 86 14  1  1  0  0  0
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100 43  1  0  0  0  0
101100  1  0  0  0  0
102101  1  0  0  0  0
103102  1  0  0  0  0
104103  1  0  0  0  0
105104  1  0  0  0  0
106105  1  0  0  0  0
107106  1  0  0  0  0
108107  1  0  0  0  0
109108  1  0  0  0  0
110109  1  0  0  0  0
M  END

HMDB0004923
     RDKit          3D
Ganglioside GD2 (d18:1/12:0)
236240  0  0  0  0  0  0  0  0999 V2000
   -2.0663   -5.7547   -5.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -6.7401   -6.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -6.2467   -7.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -5.9406   -6.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -5.4557   -7.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -5.1309   -6.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -4.6160   -7.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -4.2179   -6.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -3.1177   -5.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -2.6586   -4.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.5615   -3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -0.8960   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -1.8859   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593   -1.0866   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -1.2045    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136   -0.4763    2.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0563    0.7733    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -0.3212    3.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4354    0.7159    4.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    1.9903    3.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    2.4970    2.8826 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9598    2.7879    1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    3.1914    0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4005    3.5124   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    2.4163   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    4.3376    1.3816 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220102D          

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109108  1  0  0  0  0
110109  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004923

> <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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=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)[C@H]1O)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C72H126N4O34/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-42(85)41(76-50(89)29-27-25-23-20-15-13-11-9-7-2)37-101-67-59(95)58(94)61(48(35-80)103-67)105-68-60(96)65(62(49(36-81)104-68)106-66-53(75-40(5)84)57(93)55(91)46(33-78)102-66)110-72(70(99)100)31-44(87)52(74-39(4)83)64(109-72)56(92)47(34-79)107-71(69(97)98)30-43(86)51(73-38(3)82)63(108-71)54(90)45(88)32-77/h26,28,41-49,51-68,77-81,85-88,90-96H,6-25,27,29-37H2,1-5H3,(H,73,82)(H,74,83)(H,75,84)(H,76,89)(H,97,98)(H,99,100)/b28-26+/t41-,42+,43-,44-,45+,46+,47+,48+,49+,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62-,63?,64?,65+,66-,67+,68-,71+,72-/m0/s1

> <INCHI_KEY>
QKPAJXFOKUIAMW-VLNSZMGOSA-N

> <FORMULA>
C72H126N4O34

> <MOLECULAR_WEIGHT>
1591.7772

> <EXACT_MASS>
1590.8253472

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
169.2153455540663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

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

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-1.3179295403333369

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1180540032236013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4492356253686416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658

> <JCHEM_POLAR_SURFACE_AREA>
606.9800000000001

> <JCHEM_REFRACTIVITY>
376.2555

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-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,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004923
     RDKit          3D
Ganglioside GD2 (d18:1/12:0)
236240  0  0  0  0  0  0  0  0999 V2000
   -2.0663   -5.7547   -5.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -6.7401   -6.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -6.2467   -7.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -5.9406   -6.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -5.4557   -7.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -5.1309   -6.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -4.6160   -7.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -4.2179   -6.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -3.1177   -5.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -2.6586   -4.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.5615   -3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -0.8960   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -1.8859   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593   -1.0866   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -1.2045    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136   -0.4763    2.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0563    0.7733    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -0.3212    3.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4354    0.7159    4.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    1.9903    3.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    2.4970    2.8826 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9598    2.7879    1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    3.1914    0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4005    3.5124   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    2.4163   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    4.3376    1.3816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7675    4.0345    1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    4.5471    0.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4015    5.7876    0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    6.4911   -0.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3755    7.7119   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    8.3881   -1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    5.5209   -1.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0922    6.0599   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    5.8894   -3.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7849    7.1518   -4.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    7.3660   -5.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1576    8.8040   -5.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    9.0991   -7.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    7.1028   -5.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4917    7.7819   -5.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    5.6130   -5.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1656    5.2718   -5.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    5.0261   -4.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3970    3.7901   -4.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    2.5328   -4.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    1.2518   -4.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.4995   -3.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    4.4307   -0.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7681    4.9519    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    4.6438    0.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0803    5.1537   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    5.9330   -1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    4.7759   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    5.3604    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    5.0901    2.7206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6138    5.6893    3.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    3.5820    2.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2900    3.5502    2.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    3.4354    4.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4540    3.4246    4.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    3.3442    5.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    2.8257    1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    1.3642    1.9423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8410    0.8583    0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.5474    2.8540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0117    0.5934    4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -0.6339    4.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    0.3316    2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -0.9577    2.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5065   -1.0703    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025    0.0203    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096   -2.2058    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9095   -0.9015    3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576   -2.2119    3.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3461   -2.1568    4.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386   -3.3694    3.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8224   -4.2157    2.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -5.0223    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1241   -4.7851   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765   -6.0128    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576   -3.0564    3.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -3.5433    4.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2654   -2.6693    5.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -4.0602    5.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2018   -4.9562    4.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -4.8748    6.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -5.3327    6.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -1.8414    3.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    3.3269    0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    3.5527    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6029    2.8004   -0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    4.8132    2.6785 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7078    5.6688    2.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.7008    3.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8915    3.3341    4.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813   -1.6535    3.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -2.4745    3.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -2.1059    2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -3.8788    3.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -4.6918    2.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -4.7500    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -5.4826    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -4.8314    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -5.6154   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -5.0279   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -3.5819   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -3.1255   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -3.0946   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -2.0867    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -4.7901   -5.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -5.4910   -6.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -6.1817   -4.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -7.7074   -6.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -7.0268   -7.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -6.9793   -8.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -5.2621   -8.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -5.1162   -5.8847 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      24.694 -12.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.694 -14.333   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      23.360 -12.023   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.360 -15.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.026 -12.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.026 -14.333   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.148 -16.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.148 -17.742   0.000  0.00  0.00           C+0
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HETATM   24  C   UNK     0      26.893 -13.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.235 -12.259   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.560 -13.044   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.902 -12.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.227 -13.076   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.570 -12.321   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.894 -13.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.237 -12.353   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.561 -13.138   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.904 -12.384   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.228 -13.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.571 -12.415   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.895 -13.201   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.238 -12.447   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.563 -13.232   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.905 -12.478   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.230 -13.264   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      29.541 -14.584   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      28.253 -10.719   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      29.596  -9.965   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      29.614  -8.425   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.425 -22.959   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.766 -22.202   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.411 -24.499   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      23.092 -22.984   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.737 -25.282   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.078 -24.524   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.433 -22.226   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      24.405 -25.306   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      25.745 -24.549   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      25.760 -23.009   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      27.072 -25.331   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.890 -22.978   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      18.136 -24.321   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.104 -21.654   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      49.573 -12.509   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.723 -26.822   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.382 -27.579   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.424 -29.119   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      19.027 -29.877   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      19.130 -27.164   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      23.082 -27.553   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      15.561 -29.795   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.331 -31.129   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      14.021 -29.795   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      15.561 -32.462   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.251 -31.129   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.021 -32.462   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      16.331 -33.796   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0      13.251 -33.796   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      11.711 -31.129   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.941 -29.795   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.401 -29.795   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       8.631 -28.461   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      14.021 -35.130   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      15.561 -35.130   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      13.251 -36.463   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      15.561 -28.255   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      14.228 -27.485   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      16.895 -27.485   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      10.941 -32.462   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      11.711 -28.461   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      13.052 -19.801   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      13.052 -21.341   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      11.718 -19.031   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      11.718 -22.111   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      10.385 -19.801   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      10.385 -21.341   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      11.738 -23.609   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       9.051 -22.111   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       9.051 -19.031   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       9.072 -17.667   0.000  0.00  0.00           O+0
HETATM   96  N   UNK     0      15.017 -22.872   0.000  0.00  0.00           N+0
HETATM   97  C   UNK     0      15.017 -24.412   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      16.350 -25.182   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      13.683 -25.182   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      30.917 -10.757   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      32.263 -10.009   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      33.584 -10.801   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      34.930 -10.053   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      36.251 -10.845   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      37.597 -10.097   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      38.918 -10.889   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      40.264 -10.142   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      41.585 -10.933   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      42.931 -10.186   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      44.252 -10.978   0.000  0.00  0.00           C+0
CONECT    1    2    3   20                                                  
CONECT    2    1    4   23                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6   19                                                  
CONECT    5    3    6   21                                                  
CONECT    6    4    5   18                                                  
CONECT    7    8    9   18                                                  
CONECT    8    7   10   17                                                  
CONECT    9    7   11                                                       
CONECT   10    8   12   13                                                  
CONECT   11    9   12   15                                                  
CONECT   12   10   11   14                                                  
CONECT   13   10   45                                                       
CONECT   14   12   86                                                       
CONECT   15   11   16                                                       
CONECT   16   15                                                            
CONECT   17    8                                                            
CONECT   18    7    6                                                       
CONECT   19    4                                                            
CONECT   20    1   24                                                       
CONECT   21    5   22                                                       
CONECT   22   21                                                            
CONECT   23    2                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   59                                                       
CONECT   41   26                                                            
CONECT   42   25   43                                                       
CONECT   43   44   42  100                                                  
CONECT   44   43                                                            
CONECT   45   46   47   13   56                                             
CONECT   46   45   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   50   51                                                  
CONECT   49   47   50   60                                                  
CONECT   50   48   49   52                                                  
CONECT   51   48                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   57   58   45                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   40                                                            
CONECT   60   49   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   61   66                                                       
CONECT   65   60                                                            
CONECT   66   67   68   81   64                                             
CONECT   67   66   69                                                       
CONECT   68   66   70                                                       
CONECT   69   67   71   72                                                  
CONECT   70   68   71   74                                                  
CONECT   71   69   70   73                                                  
CONECT   72   69                                                            
CONECT   73   71   78                                                       
CONECT   74   70   75   84                                                  
CONECT   75   74   76   85                                                  
CONECT   76   75   77                                                       
CONECT   77   76                                                            
CONECT   78   73   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   82   83   66                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   74                                                            
CONECT   85   75                                                            
CONECT   86   87   88   14                                                  
CONECT   87   86   89   96                                                  
CONECT   88   86   90                                                       
CONECT   89   87   91   92                                                  
CONECT   90   88   91   94                                                  
CONECT   91   89   90   93                                                  
CONECT   92   89                                                            
CONECT   93   91                                                            
CONECT   94   90   95                                                       
CONECT   95   94                                                            
CONECT   96   87   97                                                       
CONECT   97   98   99   96                                                  
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   43  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108  110                                                       
CONECT  110  109                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  228    0
END

COMPND    HMDB0004923
HETATM    1  C1  UNL     1      -2.066  -5.755  -5.934  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.477  -6.740  -6.889  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.247  -6.247  -7.576  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.838  -5.941  -6.567  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.097  -5.456  -7.313  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.181  -5.131  -6.310  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.403  -4.616  -7.033  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.498  -4.218  -6.052  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.040  -3.118  -5.149  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.160  -2.659  -4.186  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.531  -1.561  -3.375  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.369  -0.896  -2.359  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.869  -1.886  -1.322  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.559  -1.087  -0.230  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.074  -1.204   0.993  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.614  -0.476   2.215  1.00  0.00           C  
HETATM   17  O1  UNL     1       8.056   0.773   1.852  1.00  0.00           O  
HETATM   18  C17 UNL     1       6.340  -0.321   3.087  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.435   0.716   4.120  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.610   1.990   3.636  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.569   2.497   2.883  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.960   2.788   1.620  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.897   3.191   0.803  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.400   3.512  -0.598  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.027   2.416  -1.177  1.00  0.00           O  
HETATM   26  C22 UNL     1       4.126   4.338   1.382  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.768   4.034   1.554  1.00  0.00           O  
HETATM   28  C23 UNL     1       1.993   4.547   0.546  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.402   5.788   0.888  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.213   6.491  -0.347  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.375   7.712  -0.134  1.00  0.00           C  
HETATM   32  O7  UNL     1       0.131   8.388  -1.322  1.00  0.00           O  
HETATM   33  C26 UNL     1       0.655   5.521  -1.361  1.00  0.00           C  
HETATM   34  O8  UNL     1      -0.092   6.060  -2.330  1.00  0.00           O  
HETATM   35  C27 UNL     1       0.469   5.889  -3.619  1.00  0.00           C  
HETATM   36  O9  UNL     1       0.785   7.152  -4.057  1.00  0.00           O  
HETATM   37  C28 UNL     1       0.797   7.366  -5.406  1.00  0.00           C  
HETATM   38  C29 UNL     1       1.158   8.804  -5.670  1.00  0.00           C  
HETATM   39  O10 UNL     1       1.184   9.099  -7.027  1.00  0.00           O  
HETATM   40  C30 UNL     1      -0.585   7.103  -5.945  1.00  0.00           C  
HETATM   41  O11 UNL     1      -1.492   7.782  -5.092  1.00  0.00           O  
HETATM   42  C31 UNL     1      -0.830   5.613  -5.780  1.00  0.00           C  
HETATM   43  O12 UNL     1      -2.166   5.272  -5.980  1.00  0.00           O  
HETATM   44  C32 UNL     1      -0.336   5.026  -4.514  1.00  0.00           C  
HETATM   45  N1  UNL     1       0.397   3.790  -4.885  1.00  0.00           N  
HETATM   46  C33 UNL     1       0.023   2.533  -4.354  1.00  0.00           C  
HETATM   47  C34 UNL     1       0.712   1.252  -4.684  1.00  0.00           C  
HETATM   48  O13 UNL     1      -0.970   2.499  -3.540  1.00  0.00           O  
HETATM   49  C35 UNL     1      -0.115   4.431  -0.593  1.00  0.00           C  
HETATM   50  O14 UNL     1      -0.768   4.952   0.456  1.00  0.00           O  
HETATM   51  C36 UNL     1      -2.062   4.644   0.755  1.00  0.00           C  
HETATM   52  C37 UNL     1      -3.080   5.154  -0.161  1.00  0.00           C  
HETATM   53  O15 UNL     1      -2.837   5.933  -1.108  1.00  0.00           O  
HETATM   54  O16 UNL     1      -4.404   4.776  -0.005  1.00  0.00           O  
HETATM   55  C38 UNL     1      -2.222   5.360   2.143  1.00  0.00           C  
HETATM   56  C39 UNL     1      -3.561   5.090   2.721  1.00  0.00           C  
HETATM   57  O17 UNL     1      -3.614   5.689   3.974  1.00  0.00           O  
HETATM   58  C40 UNL     1      -3.830   3.582   2.825  1.00  0.00           C  
HETATM   59  N2  UNL     1      -5.290   3.550   2.922  1.00  0.00           N  
HETATM   60  C41 UNL     1      -5.955   3.435   4.171  1.00  0.00           C  
HETATM   61  C42 UNL     1      -7.454   3.425   4.229  1.00  0.00           C  
HETATM   62  O18 UNL     1      -5.342   3.344   5.264  1.00  0.00           O  
HETATM   63  C43 UNL     1      -3.263   2.826   1.725  1.00  0.00           C  
HETATM   64  C44 UNL     1      -2.884   1.364   1.942  1.00  0.00           C  
HETATM   65  O19 UNL     1      -2.841   0.858   0.614  1.00  0.00           O  
HETATM   66  C45 UNL     1      -3.648   0.547   2.854  1.00  0.00           C  
HETATM   67  C46 UNL     1      -3.012   0.593   4.262  1.00  0.00           C  
HETATM   68  O20 UNL     1      -3.126  -0.634   4.920  1.00  0.00           O  
HETATM   69  O21 UNL     1      -4.969   0.332   2.884  1.00  0.00           O  
HETATM   70  C47 UNL     1      -5.410  -0.958   2.521  1.00  0.00           C  
HETATM   71  C48 UNL     1      -5.507  -1.070   1.099  1.00  0.00           C  
HETATM   72  O22 UNL     1      -5.603   0.020   0.419  1.00  0.00           O  
HETATM   73  O23 UNL     1      -5.510  -2.206   0.298  1.00  0.00           O  
HETATM   74  C49 UNL     1      -6.909  -0.901   3.015  1.00  0.00           C  
HETATM   75  C50 UNL     1      -7.558  -2.212   3.190  1.00  0.00           C  
HETATM   76  O24 UNL     1      -8.346  -2.157   4.361  1.00  0.00           O  
HETATM   77  C51 UNL     1      -6.639  -3.369   3.139  1.00  0.00           C  
HETATM   78  N3  UNL     1      -6.822  -4.216   2.007  1.00  0.00           N  
HETATM   79  C52 UNL     1      -6.958  -5.022   0.971  1.00  0.00           C  
HETATM   80  C53 UNL     1      -8.124  -4.785  -0.010  1.00  0.00           C  
HETATM   81  O25 UNL     1      -6.277  -6.013   0.619  1.00  0.00           O  
HETATM   82  C54 UNL     1      -5.258  -3.056   3.553  1.00  0.00           C  
HETATM   83  C55 UNL     1      -4.893  -3.543   4.945  1.00  0.00           C  
HETATM   84  O26 UNL     1      -5.265  -2.669   5.908  1.00  0.00           O  
HETATM   85  C56 UNL     1      -3.512  -4.060   5.094  1.00  0.00           C  
HETATM   86  O27 UNL     1      -3.202  -4.956   4.035  1.00  0.00           O  
HETATM   87  C57 UNL     1      -3.350  -4.875   6.388  1.00  0.00           C  
HETATM   88  O28 UNL     1      -2.029  -5.333   6.471  1.00  0.00           O  
HETATM   89  O29 UNL     1      -4.784  -1.841   3.304  1.00  0.00           O  
HETATM   90  O30 UNL     1      -2.218   3.327   0.997  1.00  0.00           O  
HETATM   91  C58 UNL     1       1.022   3.553   0.038  1.00  0.00           C  
HETATM   92  O31 UNL     1       1.603   2.800  -0.960  1.00  0.00           O  
HETATM   93  C59 UNL     1       4.623   4.813   2.679  1.00  0.00           C  
HETATM   94  O32 UNL     1       5.708   5.669   2.514  1.00  0.00           O  
HETATM   95  C60 UNL     1       5.037   3.701   3.621  1.00  0.00           C  
HETATM   96  O33 UNL     1       3.891   3.334   4.300  1.00  0.00           O  
HETATM   97  N4  UNL     1       6.081  -1.654   3.545  1.00  0.00           N  
HETATM   98  C61 UNL     1       4.988  -2.474   3.208  1.00  0.00           C  
HETATM   99  O34 UNL     1       4.038  -2.106   2.460  1.00  0.00           O  
HETATM  100  C62 UNL     1       4.883  -3.879   3.717  1.00  0.00           C  
HETATM  101  C63 UNL     1       3.980  -4.692   2.784  1.00  0.00           C  
HETATM  102  C64 UNL     1       4.692  -4.750   1.446  1.00  0.00           C  
HETATM  103  C65 UNL     1       3.985  -5.483   0.370  1.00  0.00           C  
HETATM  104  C66 UNL     1       2.637  -4.831   0.071  1.00  0.00           C  
HETATM  105  C67 UNL     1       1.960  -5.615  -1.059  1.00  0.00           C  
HETATM  106  C68 UNL     1       0.617  -5.028  -1.355  1.00  0.00           C  
HETATM  107  C69 UNL     1       0.672  -3.582  -1.825  1.00  0.00           C  
HETATM  108  C70 UNL     1      -0.734  -3.125  -2.078  1.00  0.00           C  
HETATM  109  C71 UNL     1      -1.595  -3.095  -0.856  1.00  0.00           C  
HETATM  110  C72 UNL     1      -1.030  -2.087   0.114  1.00  0.00           C  
HETATM  111  H1  UNL     1      -1.467  -4.790  -5.972  1.00  0.00           H  
HETATM  112  H2  UNL     1      -3.120  -5.491  -6.234  1.00  0.00           H  
HETATM  113  H3  UNL     1      -2.094  -6.182  -4.926  1.00  0.00           H  
HETATM  114  H4  UNL     1      -1.215  -7.707  -6.370  1.00  0.00           H  
HETATM  115  H5  UNL     1      -2.220  -7.027  -7.696  1.00  0.00           H  
HETATM  116  H6  UNL     1       0.093  -6.979  -8.333  1.00  0.00           H  
HETATM  117  H7  UNL     1      -0.510  -5.262  -8.086  1.00  0.00           H  
HETATM  118  H8  UNL     1       0.510  -5.116  -5.885  1.00  0.00           H  
HETATM  119  H9  UNL     1       1.106  -6.809  -5.962  1.00  0.00           H  
HETATM  120  H10 UNL     1       2.466  -6.342  -7.891  1.00  0.00           H  
HETATM  121  H11 UNL     1       1.891  -4.663  -8.032  1.00  0.00           H  
HETATM  122  H12 UNL     1       3.517  -6.089  -5.812  1.00  0.00           H  
HETATM  123  H13 UNL     1       2.791  -4.445  -5.546  1.00  0.00           H  
HETATM  124  H14 UNL     1       4.735  -5.450  -7.680  1.00  0.00           H  
HETATM  125  H15 UNL     1       4.081  -3.720  -7.602  1.00  0.00           H  
HETATM  126  H16 UNL     1       6.367  -3.899  -6.648  1.00  0.00           H  
HETATM  127  H17 UNL     1       5.745  -5.123  -5.429  1.00  0.00           H  
HETATM  128  H18 UNL     1       4.182  -3.445  -4.525  1.00  0.00           H  
HETATM  129  H19 UNL     1       4.748  -2.201  -5.682  1.00  0.00           H  
HETATM  130  H20 UNL     1       6.937  -2.201  -4.807  1.00  0.00           H  
HETATM  131  H21 UNL     1       6.469  -3.549  -3.629  1.00  0.00           H  
HETATM  132  H22 UNL     1       5.083  -0.831  -4.098  1.00  0.00           H  
HETATM  133  H23 UNL     1       4.615  -1.972  -2.833  1.00  0.00           H  
HETATM  134  H24 UNL     1       5.710  -0.197  -1.792  1.00  0.00           H  
HETATM  135  H25 UNL     1       7.239  -0.347  -2.798  1.00  0.00           H  
HETATM  136  H26 UNL     1       7.568  -2.607  -1.722  1.00  0.00           H  
HETATM  137  H27 UNL     1       5.992  -2.381  -0.913  1.00  0.00           H  
HETATM  138  H28 UNL     1       8.396  -0.447  -0.420  1.00  0.00           H  
HETATM  139  H29 UNL     1       6.246  -1.876   1.113  1.00  0.00           H  
HETATM  140  H30 UNL     1       8.360  -1.129   2.670  1.00  0.00           H  
HETATM  141  H31 UNL     1       8.849   0.994   2.449  1.00  0.00           H  
HETATM  142  H32 UNL     1       5.508  -0.058   2.399  1.00  0.00           H  
HETATM  143  H33 UNL     1       7.254   0.506   4.837  1.00  0.00           H  
HETATM  144  H34 UNL     1       5.478   0.687   4.728  1.00  0.00           H  
HETATM  145  H35 UNL     1       4.752   1.738   2.842  1.00  0.00           H  
HETATM  146  H36 UNL     1       4.222   2.322   0.710  1.00  0.00           H  
HETATM  147  H37 UNL     1       4.554   3.737  -1.312  1.00  0.00           H  
HETATM  148  H38 UNL     1       6.002   4.432  -0.583  1.00  0.00           H  
HETATM  149  H39 UNL     1       6.227   1.712  -0.497  1.00  0.00           H  
HETATM  150  H40 UNL     1       4.125   5.119   0.549  1.00  0.00           H  
HETATM  151  H41 UNL     1       2.720   4.862  -0.274  1.00  0.00           H  
HETATM  152  H42 UNL     1       2.225   6.766  -0.670  1.00  0.00           H  
HETATM  153  H43 UNL     1      -0.568   7.492   0.417  1.00  0.00           H  
HETATM  154  H44 UNL     1       0.917   8.467   0.531  1.00  0.00           H  
HETATM  155  H45 UNL     1      -0.789   8.209  -1.656  1.00  0.00           H  
HETATM  156  H46 UNL     1       1.560   4.973  -1.778  1.00  0.00           H  
HETATM  157  H47 UNL     1       1.465   5.339  -3.506  1.00  0.00           H  
HETATM  158  H48 UNL     1       1.591   6.764  -5.918  1.00  0.00           H  
HETATM  159  H49 UNL     1       0.490   9.538  -5.160  1.00  0.00           H  
HETATM  160  H50 UNL     1       2.189   8.975  -5.263  1.00  0.00           H  
HETATM  161  H51 UNL     1       2.133   8.954  -7.346  1.00  0.00           H  
HETATM  162  H52 UNL     1      -0.763   7.452  -6.954  1.00  0.00           H  
HETATM  163  H53 UNL     1      -1.693   7.198  -4.300  1.00  0.00           H  
HETATM  164  H54 UNL     1      -0.270   5.155  -6.649  1.00  0.00           H  
HETATM  165  H55 UNL     1      -2.296   4.460  -6.546  1.00  0.00           H  
HETATM  166  H56 UNL     1      -1.223   4.640  -3.930  1.00  0.00           H  
HETATM  167  H57 UNL     1       1.181   3.906  -5.571  1.00  0.00           H  
HETATM  168  H58 UNL     1      -0.076   0.462  -4.856  1.00  0.00           H  
HETATM  169  H59 UNL     1       1.423   0.933  -3.913  1.00  0.00           H  
HETATM  170  H60 UNL     1       1.223   1.349  -5.691  1.00  0.00           H  
HETATM  171  H61 UNL     1      -0.729   3.788  -1.207  1.00  0.00           H  
HETATM  172  H62 UNL     1      -5.200   5.180  -0.480  1.00  0.00           H  
HETATM  173  H63 UNL     1      -2.032   6.416   1.967  1.00  0.00           H  
HETATM  174  H64 UNL     1      -1.377   4.943   2.735  1.00  0.00           H  
HETATM  175  H65 UNL     1      -4.337   5.599   2.113  1.00  0.00           H  
HETATM  176  H66 UNL     1      -3.923   6.633   3.906  1.00  0.00           H  
HETATM  177  H67 UNL     1      -3.429   3.292   3.795  1.00  0.00           H  
HETATM  178  H68 UNL     1      -5.860   3.628   2.054  1.00  0.00           H  
HETATM  179  H69 UNL     1      -7.741   2.702   5.007  1.00  0.00           H  
HETATM  180  H70 UNL     1      -7.879   3.151   3.242  1.00  0.00           H  
HETATM  181  H71 UNL     1      -7.787   4.435   4.590  1.00  0.00           H  
HETATM  182  H72 UNL     1      -4.114   2.730   0.940  1.00  0.00           H  
HETATM  183  H73 UNL     1      -1.773   1.419   2.243  1.00  0.00           H  
HETATM  184  H74 UNL     1      -1.941   0.981   0.236  1.00  0.00           H  
HETATM  185  H75 UNL     1      -3.239  -0.575   2.562  1.00  0.00           H  
HETATM  186  H76 UNL     1      -3.518   1.357   4.904  1.00  0.00           H  
HETATM  187  H77 UNL     1      -1.948   0.874   4.230  1.00  0.00           H  
HETATM  188  H78 UNL     1      -2.885  -0.516   5.893  1.00  0.00           H  
HETATM  189  H79 UNL     1      -4.948  -3.005   0.438  1.00  0.00           H  
HETATM  190  H80 UNL     1      -7.403  -0.220   2.284  1.00  0.00           H  
HETATM  191  H81 UNL     1      -6.826  -0.357   4.003  1.00  0.00           H  
HETATM  192  H82 UNL     1      -8.308  -2.289   2.299  1.00  0.00           H  
HETATM  193  H83 UNL     1      -9.298  -2.107   4.091  1.00  0.00           H  
HETATM  194  H84 UNL     1      -6.973  -4.083   4.039  1.00  0.00           H  
HETATM  195  H85 UNL     1      -5.652  -4.841   2.339  1.00  0.00           H  
HETATM  196  H86 UNL     1      -7.905  -3.860  -0.567  1.00  0.00           H  
HETATM  197  H87 UNL     1      -9.062  -4.745   0.561  1.00  0.00           H  
HETATM  198  H88 UNL     1      -8.220  -5.640  -0.702  1.00  0.00           H  
HETATM  199  H89 UNL     1      -4.550  -3.778   2.901  1.00  0.00           H  
HETATM  200  H90 UNL     1      -5.609  -4.445   5.107  1.00  0.00           H  
HETATM  201  H91 UNL     1      -4.722  -2.750   6.741  1.00  0.00           H  
HETATM  202  H92 UNL     1      -2.719  -3.297   5.114  1.00  0.00           H  
HETATM  203  H93 UNL     1      -3.892  -5.677   4.123  1.00  0.00           H  
HETATM  204  H94 UNL     1      -3.961  -5.774   6.238  1.00  0.00           H  
HETATM  205  H95 UNL     1      -3.576  -4.309   7.287  1.00  0.00           H  
HETATM  206  H96 UNL     1      -1.370  -4.575   6.569  1.00  0.00           H  
HETATM  207  H97 UNL     1       0.567   2.904   0.774  1.00  0.00           H  
HETATM  208  H98 UNL     1       1.243   1.859  -0.972  1.00  0.00           H  
HETATM  209  H99 UNL     1       3.838   5.448   3.216  1.00  0.00           H  
HETATM  210  HA0 UNL     1       5.824   6.214   3.363  1.00  0.00           H  
HETATM  211  HA1 UNL     1       5.764   4.086   4.348  1.00  0.00           H  
HETATM  212  HA2 UNL     1       3.820   3.709   5.221  1.00  0.00           H  
HETATM  213  HA3 UNL     1       6.792  -2.079   4.214  1.00  0.00           H  
HETATM  214  HA4 UNL     1       5.876  -4.312   3.834  1.00  0.00           H  
HETATM  215  HA5 UNL     1       4.391  -3.838   4.707  1.00  0.00           H  
HETATM  216  HA6 UNL     1       3.769  -5.690   3.127  1.00  0.00           H  
HETATM  217  HA7 UNL     1       3.026  -4.115   2.693  1.00  0.00           H  
HETATM  218  HA8 UNL     1       5.639  -5.327   1.673  1.00  0.00           H  
HETATM  219  HA9 UNL     1       4.953  -3.750   1.079  1.00  0.00           H  
HETATM  220  HB0 UNL     1       3.766  -6.545   0.677  1.00  0.00           H  
HETATM  221  HB1 UNL     1       4.593  -5.441  -0.568  1.00  0.00           H  
HETATM  222  HB2 UNL     1       2.863  -3.801  -0.226  1.00  0.00           H  
HETATM  223  HB3 UNL     1       2.019  -4.937   0.968  1.00  0.00           H  
HETATM  224  HB4 UNL     1       1.892  -6.669  -0.805  1.00  0.00           H  
HETATM  225  HB5 UNL     1       2.584  -5.441  -1.990  1.00  0.00           H  
HETATM  226  HB6 UNL     1       0.005  -5.108  -0.435  1.00  0.00           H  
HETATM  227  HB7 UNL     1       0.067  -5.616  -2.121  1.00  0.00           H  
HETATM  228  HB8 UNL     1       1.177  -2.982  -1.067  1.00  0.00           H  
HETATM  229  HB9 UNL     1       1.252  -3.498  -2.768  1.00  0.00           H  
HETATM  230  HC0 UNL     1      -1.228  -3.778  -2.868  1.00  0.00           H  
HETATM  231  HC1 UNL     1      -0.721  -2.100  -2.512  1.00  0.00           H  
HETATM  232  HC2 UNL     1      -2.627  -2.800  -1.133  1.00  0.00           H  
HETATM  233  HC3 UNL     1      -1.643  -4.083  -0.334  1.00  0.00           H  
HETATM  234  HC4 UNL     1      -1.694  -1.936   0.992  1.00  0.00           H  
HETATM  235  HC5 UNL     1      -0.009  -2.361   0.434  1.00  0.00           H  
HETATM  236  HC6 UNL     1      -0.955  -1.126  -0.427  1.00  0.00           H  
CONECT    1    2  111  112  113
CONECT    2    3  114  115
CONECT    3    4  116  117
CONECT    4    5  118  119
CONECT    5    6  120  121
CONECT    6    7  122  123
CONECT    7    8  124  125
CONECT    8    9  126  127
CONECT    9   10  128  129
CONECT   10   11  130  131
CONECT   11   12  132  133
CONECT   12   13  134  135
CONECT   13   14  136  137
CONECT   14   15   15  138
CONECT   15   16  139
CONECT   16   17   18  140
CONECT   17  141
CONECT   18   19   97  142
CONECT   19   20  143  144
CONECT   20   21
CONECT   21   22   95  145
CONECT   22   23
CONECT   23   24   26  146
CONECT   24   25  147  148
CONECT   25  149
CONECT   26   27   93  150
CONECT   27   28
CONECT   28   29   91  151
CONECT   29   30
CONECT   30   31   33  152
CONECT   31   32  153  154
CONECT   32  155
CONECT   33   34   49  156
CONECT   34   35
CONECT   35   36   44  157
CONECT   36   37
CONECT   37   38   40  158
CONECT   38   39  159  160
CONECT   39  161
CONECT   40   41   42  162
CONECT   41  163
CONECT   42   43   44  164
CONECT   43  165
CONECT   44   45  166
CONECT   45   46  167
CONECT   46   47   48   48
CONECT   47  168  169  170
CONECT   49   50   91  171
CONECT   50   51
CONECT   51   52   55   90
CONECT   52   53   53   54
CONECT   54  172
CONECT   55   56  173  174
CONECT   56   57   58  175
CONECT   57  176
CONECT   58   59   63  177
CONECT   59   60  178
CONECT   60   61   62   62
CONECT   61  179  180  181
CONECT   63   64   90  182
CONECT   64   65   66  183
CONECT   65  184
CONECT   66   67   69  185
CONECT   67   68  186  187
CONECT   68  188
CONECT   69   70
CONECT   70   71   74   89
CONECT   71   72   72   73
CONECT   73  189
CONECT   74   75  190  191
CONECT   75   76   77  192
CONECT   76  193
CONECT   77   78   82  194
CONECT   78   79  195
CONECT   79   80   81   81
CONECT   80  196  197  198
CONECT   82   83   89  199
CONECT   83   84   85  200
CONECT   84  201
CONECT   85   86   87  202
CONECT   86  203
CONECT   87   88  204  205
CONECT   88  206
CONECT   91   92  207
CONECT   92  208
CONECT   93   94   95  209
CONECT   94  210
CONECT   95   96  211
CONECT   96  212
CONECT   97   98  213
CONECT   98   99   99  100
CONECT  100  101  214  215
CONECT  101  102  216  217
CONECT  102  103  218  219
CONECT  103  104  220  221
CONECT  104  105  222  223
CONECT  105  106  224  225
CONECT  106  107  226  227
CONECT  107  108  228  229
CONECT  108  109  230  231
CONECT  109  110  232  233
CONECT  110  234  235  236
END

HMDB0004923
     RDKit          3D
Ganglioside GD2 (d18:1/12:0)
236240  0  0  0  0  0  0  0  0999 V2000
   -2.0663   -5.7547   -5.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -6.7401   -6.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -6.2467   -7.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -5.9406   -6.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -5.4557   -7.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -5.1309   -6.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -4.6160   -7.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -4.2179   -6.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -3.1177   -5.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -2.6586   -4.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -1.5615   -3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -0.8960   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -1.8859   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593   -1.0866   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -1.2045    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136   -0.4763    2.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0563    0.7733    1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9608   -5.7738    6.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -4.3087    7.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -4.5747    6.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    2.9040    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    1.8589   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    5.4481    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    6.2136    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    4.0860    4.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    3.7088    5.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -2.0794    4.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764   -4.3119    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -3.8376    4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -5.6895    3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -4.1152    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -5.3273    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -3.7503    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -6.5450    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -5.4408   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -3.8013   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -4.9367    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -6.6687   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -5.4415   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -5.1078   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -5.6155   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.9823   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -3.4977   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.7785   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -2.0997   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -2.8002   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -4.0830   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -1.9364    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -2.3607    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -1.1258   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,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}-5-hydroxy-2-(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
GalNAc-beta1->4(neuac-alpha2->8neuac2->3)gal-beta1->4GLC-beta1->1'cer	HMDB
GalNAc-beta1->4(neuac-alpha2->8neuac2->3)laccer	HMDB
GD2 Ganglioside	HMDB

Chemical Formula

C₇₂H₁₂₆N₄O₃₄

Average Molecular Weight

1591.7772

Monoisotopic Molecular Weight

1590.8253472

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,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=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)[C@H]1O)NC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C72H126N4O34/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-42(85)41(76-50(89)29-27-25-23-20-15-13-11-9-7-2)37-101-67-59(95)58(94)61(48(35-80)103-67)105-68-60(96)65(62(49(36-81)104-68)106-66-53(75-40(5)84)57(93)55(91)46(33-78)102-66)110-72(70(99)100)31-44(87)52(74-39(4)83)64(109-72)56(92)47(34-79)107-71(69(97)98)30-43(86)51(73-38(3)82)63(108-71)54(90)45(88)32-77/h26,28,41-49,51-68,77-81,85-88,90-96H,6-25,27,29-37H2,1-5H3,(H,73,82)(H,74,83)(H,75,84)(H,76,89)(H,97,98)(H,99,100)/b28-26+/t41-,42+,43-,44-,45+,46+,47+,48+,49+,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62-,63?,64?,65+,66-,67+,68-,71+,72-/m0/s1

InChI Key

QKPAJXFOKUIAMW-VLNSZMGOSA-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

Brain (HMDB: HMDB0004923)

Cell

Neuron (HMDB: HMDB0004923)

Cellular substructure

Membrane (HMDB: HMDB0004923)
Extracellular (HMDB: HMDB0004923)

Source

Exogenous

Exogenous (HMDB: HMDB0004923)

Food

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0004923)

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	0.71 g/L	ALOGPS
logP	0.59	ALOGPS
logP	-1.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	34	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	606.98 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	376.26 m³·mol⁻¹	ChemAxon
Polarizability	169.22 Å³	ChemAxon
Number of Rings	5	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.31 minutes	32390414
Predicted by Siyang on May 30, 2022	21.8691 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.65 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	323.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4878.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	166.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	233.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	235.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	664.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	837.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1664.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1548.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	895.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2383.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	603.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	626.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	317.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	219.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	137.8 seconds	40023050

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 GD2 (d18:1/12:0) 10V, Positive-QTOF	splash10-0h93-0180491001-2a595048a2764f3429cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD2 (d18:1/12:0) 20V, Positive-QTOF	splash10-00dl-0190354003-7f12c274bd4253ffbd28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD2 (d18:1/12:0) 40V, Positive-QTOF	splash10-0k9x-2381890200-2ddc8ac8d63e2152ae3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD2 (d18:1/12:0) 10V, Negative-QTOF	splash10-000i-4080190000-96f77250fd7d06ad8e6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD2 (d18:1/12:0) 20V, Negative-QTOF	splash10-001i-1090030000-4e966963382c703839ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD2 (d18:1/12:0) 40V, Negative-QTOF	splash10-05gl-6192220000-6ce13662e70c5ed2ec31	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

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

FDB023513

KNApSAcK ID

Not Available

Chemspider ID

17216302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833635

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

De Grazia E, Cimador M, De Bernardi B: [Recent advances on retroperitoneal neuroblastoma]. Arch Ital Urol Androl. 1997 Sep;69(4):233-40. [PubMed:9417295 ]

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

2. 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

3. 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

4. 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

5. 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

6. 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

7. 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

8. 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

Enzyme Details

9. T-cell surface glycoprotein CD1e, membrane-associated

General function:: Involved in immune response
Specific function:: T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
Gene Name:: CD1E
Uniprot ID:: P15812
Molecular weight:: 43626.1

Enzyme Details

10. Epididymal secretory protein E1

General function:: Involved in cholesterol binding
Specific function:: May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
Gene Name:: NPC2
Uniprot ID:: P61916
Molecular weight:: 16570.1

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GD2 (d18:1/12:0) (HMDB0004923)

MOL for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

3D MOL for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

3D SDF for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

3D-SDF for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

PDB for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

3D PDB for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

SMILES for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

INCHI for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

Structure for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

3D Structure for HMDB0004923 (Ganglioside GD2 (d18:1/12:0))

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes