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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

2009-03-24 16:18:14 UTC

Update Date

2022-11-30 19:04:04 UTC

HMDB ID

HMDB0011861

Secondary Accession Numbers

HMDB11861

Metabolite Identification

Common Name

Ganglioside GD3 (d18:0/18:1(9Z))

Description

Ganglioside GD3 (d18:0/18:1(9Z)) 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 GD3 (d18:0/18:1(9Z)) is a GD3 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 GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae.

Structure

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


  Mrv0541 02241202202D          

102105  0  0  1  0            999 V2000
    4.4096  -15.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951  -14.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806  -15.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951  -13.7739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096  -13.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1240  -13.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8385  -13.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385  -12.5364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1240  -12.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096  -12.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951  -12.1239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6951  -11.2989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9564  -10.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178  -11.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338  -10.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806  -12.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373  -11.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579  -11.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365  -11.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884  -12.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240  -14.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896  -10.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2877  -11.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0012  -11.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5723  -11.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588  -11.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8607  -10.2654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1472   -9.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318  -10.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4298  -11.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434  -11.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414  -12.3263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4260  -12.7372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4241  -13.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617  -14.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550  -12.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959  -10.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -9.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -9.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5761   -9.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -6.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   -7.2503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9514   -8.0753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6640   -8.4910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3803   -8.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3840   -7.2567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6714   -6.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1004   -6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -8.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -8.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -7.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -5.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366   -5.6227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8220   -6.4475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5291   -6.8725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2507   -6.4727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2652   -5.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5582   -5.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869   -5.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9579   -6.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078   -5.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064   -5.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158   -5.2305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1353   -5.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8446   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5642   -5.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2735   -5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9930   -5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7025   -5.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4219   -5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1313   -5.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8508   -5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5602   -5.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2797   -5.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9890   -5.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7086   -5.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4179   -5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1374   -5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1453   -6.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057   -4.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8468   -5.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2658   -3.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517   -4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8368   -3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1228   -4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4079   -3.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6938   -4.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9789   -3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2649   -4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5500   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8355   -3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1215   -4.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4066   -3.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6925   -4.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9776   -3.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2635   -4.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5486   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8346   -4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1197   -3.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  1  0  0  0
  8 20  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  1  0  0  0
 29 40  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  6  0  0  0
 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
 37 38  2  0  0  0  0
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 43 44  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 46 50  1  6  0  0  0
 47 48  1  0  0  0  0
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 54 53  1  1  0  0  0
 53 63  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 55 49  1  6  0  0  0
 56 57  1  0  0  0  0
 56 62  1  1  0  0  0
 57 58  1  0  0  0  0
 57 61  1  6  0  0  0
 58 59  1  0  0  0  0
 58 60  1  1  0  0  0
 64 60  1  0  0  0  0
 65 64  1  0  0  0  0
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102101  2  0  0  0  0
 82101  1  0  0  0  0
M  END

HMDB0011861
     RDKit          3D
Ganglioside GD3 (d18:0/18:1(9Z))
227230  0  0  0  0  0  0  0  0999 V2000
    8.7801    1.4961    3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    0.5393    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -0.5603    4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912   -0.0477    4.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048    0.7037    5.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    1.3172    6.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    0.5566    6.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.1940    5.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.7399    4.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    0.8628    4.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.1341    4.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.1037    5.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.2816    5.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.5263    4.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.0037    3.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    1.0930    2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.2989    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    2.4632    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    3.3836    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.5905   -0.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    3.7756   -1.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1557    4.9474   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    4.8299   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    3.7543   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8075    3.1803   -1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2119    1.9127   -1.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4710    1.6250   -2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317    2.4290   -1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342    1.4691    0.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1974    0.7663    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241202202D          

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 82101  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011861

> <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](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)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h19-20,44-51,53-66,74-77,80-83,85-90H,5-18,21-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b20-19-/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1

> <INCHI_KEY>
SCSVLEOVKQHWIE-LVJFQCKNSA-N

> <FORMULA>
C70H125N3O29

> <MOLECULAR_WEIGHT>
1472.7442

> <EXACT_MASS>
1471.839875053

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
162.67836943169783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
3.2524458289999965

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1223218442132237

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.454421084205437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.65580340121359

> <JCHEM_POLAR_SURFACE_AREA>
518.9600000000002

> <JCHEM_REFRACTIVITY>
360.5008999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011861
     RDKit          3D
Ganglioside GD3 (d18:0/18:1(9Z))
227230  0  0  0  0  0  0  0  0999 V2000
    8.7801    1.4961    3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    0.5393    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -0.5603    4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912   -0.0477    4.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048    0.7037    5.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    1.3172    6.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    0.5566    6.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.1940    5.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.7399    4.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    0.8628    4.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.1341    4.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.1037    5.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.2816    5.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.5263    4.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.0037    3.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    1.0930    2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.2989    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    2.4632    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    3.3836    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.5905   -0.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    3.7756   -1.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1557    4.9474   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    4.8299   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    3.7543   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8075    3.1803   -1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2119    1.9127   -1.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4710    1.6250   -2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317    2.4290   -1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342    1.4691    0.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1974    0.7663    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -0.6010    0.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2959   -1.1296    1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255   -2.4927    1.4366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1150   -3.0531    2.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4496   -4.3917    2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -3.1826    1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5832   -3.2253    2.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -2.4016   -0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3093   -2.1497    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -2.7159   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9604   -2.1854   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -1.3397   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -2.6718   -2.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -4.1558   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -5.1021    0.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8791   -6.3042    0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -4.4464    1.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4102   -5.3166    1.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -5.6528    3.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -6.5438    3.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -5.1770    3.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -3.1343    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -2.8653    1.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9754   -2.7319    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -1.8863    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5412   -2.6391    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -2.9395    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -1.6547   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.3908   -0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2005   -0.4720   -2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.5358   -2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -1.6861   -2.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -0.1515   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    1.0737   -0.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3604    1.2279   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    2.2164   -0.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2238    3.2430   -1.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    4.3829   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    5.4120   -2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    4.5087   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.7935    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    2.9289    0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3604    3.2906   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    4.1170    0.8558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8968    3.6951    2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    4.9320    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    5.4454    0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    0.6703   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.2994    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -1.2661   -0.5721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0204   -1.6156   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7911    2.5482    0.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1765    2.5292    1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698    3.9683    0.4732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0711    4.7616    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    4.0602   -2.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1561    5.4112   -2.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    3.2796   -3.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.8133   -3.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    1.2293   -4.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    1.7071   -5.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.2528   -6.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.1742   -6.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.8432   -6.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -2.2955   -6.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -3.0116   -6.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -4.4605   -6.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -5.2495   -6.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -5.3435   -4.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -6.0220   -4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -6.1497   -2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -4.8299   -1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981    1.9041    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    2.3522    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    0.9782    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336    0.0493    3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677    1.0868    5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -1.2600    5.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476   -1.1282    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -0.9688    4.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483    0.5470    3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859    1.5367    5.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    0.0637    6.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    1.9452    7.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938    2.1705    5.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    1.2196    7.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -0.1782    7.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -1.0744    5.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -0.5882    6.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    1.3588    4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.6025    3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.6409    5.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.2772    3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    1.5608    6.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.9031    4.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    0.9358    6.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -0.4149    6.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -1.2911    4.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -1.2848    5.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -0.8816    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.2412    3.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    2.0674    3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.8290    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    1.5098    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.3493    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.7742   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    3.5930   -2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    5.2289    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    5.8231   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390    2.9229   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223    1.2385   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3102    1.7828   -3.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7479    0.5648   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3820    2.1409   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1385    0.6766   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741   -0.8175   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -2.6097    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3155   -2.9809    3.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
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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                                  
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HETATM   69  C   UNK     0      30.377  -9.698   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      31.720 -10.452   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      33.045  -9.665   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      34.388 -10.419   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      35.712  -9.633   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      37.055 -10.386   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      38.379  -9.600   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      39.722 -10.353   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      41.046  -9.567   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      42.389 -10.321   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      43.713  -9.535   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      45.056 -10.288   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      26.405 -12.057   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0      25.024  -8.224   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      46.381  -9.502   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      49.029  -7.427   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      47.697  -8.199   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      46.362  -7.430   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      45.029  -8.202   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      43.695  -7.433   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      42.362  -8.205   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      41.027  -7.436   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      39.694  -8.208   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      38.360  -7.439   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      37.026  -7.441   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      35.693  -8.212   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      34.359  -7.444   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      33.026  -8.215   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      31.692  -7.447   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      30.359  -8.218   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      29.024  -7.449   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      27.691  -8.221   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      26.357  -7.452   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      26.355  -5.912   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17   20                                             
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8   33                                                       
CONECT   21    6                                                            
CONECT   22   23                                                            
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37   40                                             
CONECT   30   29   31                                                       
CONECT   31   26   30   32                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   20                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32                                                            
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   29   45                                                       
CONECT   41   27                                                            
CONECT   42   43   52                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   40                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   43   47                                                       
CONECT   49   47   55                                                       
CONECT   50   46                                                            
CONECT   51   44                                                            
CONECT   52   42                                                            
CONECT   53   54   63                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   49                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   54   58                                                       
CONECT   60   58   64                                                       
CONECT   61   57                                                            
CONECT   62   56                                                            
CONECT   63   53                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66   82                                                  
CONECT   66   65   67   81                                                  
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   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   83                                                       
CONECT   81   66                                                            
CONECT   82   65  101                                                       
CONECT   83   80                                                            
CONECT   84   85                                                            
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102   82                                                  
CONECT  102  101                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  210    0
END

COMPND    HMDB0011861
HETATM    1  C1  UNL     1       8.780   1.496   3.044  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.183   0.539   4.141  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.194  -0.560   4.334  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.791  -0.048   4.707  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.805   0.704   5.979  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.539   1.317   6.412  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.324   0.557   6.705  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.642  -0.194   5.595  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.274   0.740   4.521  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.037   0.863   4.098  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.886   0.134   4.584  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.168   1.104   5.156  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.349   0.282   5.625  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.987  -0.526   4.581  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.769  -0.004   3.488  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.217   1.093   2.640  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.210   1.299   1.471  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.954   2.463   0.639  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.248   3.384   1.050  1.00  0.00           O  
HETATM   20  N1  UNL     1      -3.533   2.591  -0.690  1.00  0.00           N  
HETATM   21  C19 UNL     1      -3.385   3.776  -1.443  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.156   4.947  -0.836  1.00  0.00           C  
HETATM   23  O2  UNL     1      -5.505   4.830  -0.881  1.00  0.00           O  
HETATM   24  C21 UNL     1      -6.170   3.754  -0.445  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.807   3.180  -1.607  1.00  0.00           O  
HETATM   26  C22 UNL     1      -7.212   1.913  -1.441  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.471   1.625  -2.188  1.00  0.00           C  
HETATM   28  O4  UNL     1      -9.532   2.429  -1.791  1.00  0.00           O  
HETATM   29  C24 UNL     1      -7.334   1.469   0.017  1.00  0.00           C  
HETATM   30  O5  UNL     1      -6.197   0.766   0.395  1.00  0.00           O  
HETATM   31  C25 UNL     1      -6.348  -0.601   0.351  1.00  0.00           C  
HETATM   32  O6  UNL     1      -6.296  -1.130   1.632  1.00  0.00           O  
HETATM   33  C26 UNL     1      -6.626  -2.493   1.437  1.00  0.00           C  
HETATM   34  C27 UNL     1      -7.115  -3.053   2.757  1.00  0.00           C  
HETATM   35  O7  UNL     1      -7.450  -4.392   2.612  1.00  0.00           O  
HETATM   36  C28 UNL     1      -5.348  -3.183   1.058  1.00  0.00           C  
HETATM   37  O8  UNL     1      -4.583  -3.225   2.241  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.570  -2.402  -0.017  1.00  0.00           C  
HETATM   39  O9  UNL     1      -3.309  -2.150   0.381  1.00  0.00           O  
HETATM   40  C30 UNL     1      -2.209  -2.716  -0.211  1.00  0.00           C  
HETATM   41  C31 UNL     1      -1.960  -2.185  -1.621  1.00  0.00           C  
HETATM   42  O10 UNL     1      -2.651  -1.340  -2.182  1.00  0.00           O  
HETATM   43  O11 UNL     1      -0.878  -2.672  -2.370  1.00  0.00           O  
HETATM   44  C32 UNL     1      -2.452  -4.156  -0.397  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.375  -5.102   0.058  1.00  0.00           C  
HETATM   46  O12 UNL     1      -1.879  -6.304   0.522  1.00  0.00           O  
HETATM   47  C34 UNL     1      -0.589  -4.446   1.136  1.00  0.00           C  
HETATM   48  N2  UNL     1       0.410  -5.317   1.632  1.00  0.00           N  
HETATM   49  C35 UNL     1       0.434  -5.653   3.036  1.00  0.00           C  
HETATM   50  C36 UNL     1       1.461  -6.544   3.592  1.00  0.00           C  
HETATM   51  O13 UNL     1      -0.434  -5.177   3.803  1.00  0.00           O  
HETATM   52  C37 UNL     1      -0.012  -3.134   0.495  1.00  0.00           C  
HETATM   53  C38 UNL     1       1.224  -2.865   1.194  1.00  0.00           C  
HETATM   54  O14 UNL     1       0.975  -2.732   2.595  1.00  0.00           O  
HETATM   55  C39 UNL     1       2.254  -1.886   0.888  1.00  0.00           C  
HETATM   56  C40 UNL     1       3.541  -2.639   1.485  1.00  0.00           C  
HETATM   57  O15 UNL     1       3.230  -2.940   2.823  1.00  0.00           O  
HETATM   58  O16 UNL     1       2.641  -1.655  -0.378  1.00  0.00           O  
HETATM   59  C41 UNL     1       3.099  -0.391  -0.730  1.00  0.00           C  
HETATM   60  C42 UNL     1       3.200  -0.472  -2.229  1.00  0.00           C  
HETATM   61  O17 UNL     1       3.397   0.536  -2.890  1.00  0.00           O  
HETATM   62  O18 UNL     1       3.071  -1.686  -2.853  1.00  0.00           O  
HETATM   63  C43 UNL     1       4.502  -0.152  -0.231  1.00  0.00           C  
HETATM   64  C44 UNL     1       5.064   1.074  -0.904  1.00  0.00           C  
HETATM   65  O19 UNL     1       6.360   1.228  -0.315  1.00  0.00           O  
HETATM   66  C45 UNL     1       4.155   2.216  -0.485  1.00  0.00           C  
HETATM   67  N3  UNL     1       4.224   3.243  -1.495  1.00  0.00           N  
HETATM   68  C46 UNL     1       5.055   4.383  -1.391  1.00  0.00           C  
HETATM   69  C47 UNL     1       5.100   5.412  -2.440  1.00  0.00           C  
HETATM   70  O20 UNL     1       5.767   4.509  -0.369  1.00  0.00           O  
HETATM   71  C48 UNL     1       2.850   1.794   0.010  1.00  0.00           C  
HETATM   72  C49 UNL     1       1.872   2.929   0.025  1.00  0.00           C  
HETATM   73  O21 UNL     1       1.360   3.291  -1.190  1.00  0.00           O  
HETATM   74  C50 UNL     1       2.319   4.117   0.856  1.00  0.00           C  
HETATM   75  O22 UNL     1       2.897   3.695   2.049  1.00  0.00           O  
HETATM   76  C51 UNL     1       1.088   4.932   1.321  1.00  0.00           C  
HETATM   77  O23 UNL     1       0.445   5.445   0.202  1.00  0.00           O  
HETATM   78  O24 UNL     1       2.251   0.670  -0.523  1.00  0.00           O  
HETATM   79  O25 UNL     1      -1.045  -2.299   0.451  1.00  0.00           O  
HETATM   80  C52 UNL     1      -5.358  -1.266  -0.572  1.00  0.00           C  
HETATM   81  O26 UNL     1      -6.020  -1.616  -1.772  1.00  0.00           O  
HETATM   82  C53 UNL     1      -7.791   2.548   0.910  1.00  0.00           C  
HETATM   83  O27 UNL     1      -9.177   2.529   1.180  1.00  0.00           O  
HETATM   84  C54 UNL     1      -7.370   3.968   0.473  1.00  0.00           C  
HETATM   85  O28 UNL     1      -7.071   4.762   1.551  1.00  0.00           O  
HETATM   86  C55 UNL     1      -2.073   4.060  -2.024  1.00  0.00           C  
HETATM   87  O29 UNL     1      -2.156   5.411  -2.585  1.00  0.00           O  
HETATM   88  C56 UNL     1      -1.760   3.280  -3.289  1.00  0.00           C  
HETATM   89  C57 UNL     1      -1.707   1.813  -3.229  1.00  0.00           C  
HETATM   90  C58 UNL     1      -1.469   1.229  -4.644  1.00  0.00           C  
HETATM   91  C59 UNL     1      -0.208   1.707  -5.272  1.00  0.00           C  
HETATM   92  C60 UNL     1       0.004   1.253  -6.664  1.00  0.00           C  
HETATM   93  C61 UNL     1       0.122  -0.174  -6.979  1.00  0.00           C  
HETATM   94  C62 UNL     1       1.308  -0.843  -6.354  1.00  0.00           C  
HETATM   95  C63 UNL     1       1.404  -2.296  -6.781  1.00  0.00           C  
HETATM   96  C64 UNL     1       2.606  -3.012  -6.238  1.00  0.00           C  
HETATM   97  C65 UNL     1       2.641  -4.460  -6.746  1.00  0.00           C  
HETATM   98  C66 UNL     1       1.440  -5.250  -6.309  1.00  0.00           C  
HETATM   99  C67 UNL     1       1.333  -5.344  -4.804  1.00  0.00           C  
HETATM  100  C68 UNL     1       2.510  -6.022  -4.188  1.00  0.00           C  
HETATM  101  C69 UNL     1       2.473  -6.150  -2.703  1.00  0.00           C  
HETATM  102  C70 UNL     1       2.422  -4.830  -1.989  1.00  0.00           C  
HETATM  103  H1  UNL     1       9.698   1.904   2.590  1.00  0.00           H  
HETATM  104  H2  UNL     1       8.196   2.352   3.450  1.00  0.00           H  
HETATM  105  H3  UNL     1       8.243   0.978   2.216  1.00  0.00           H  
HETATM  106  H4  UNL     1      10.134   0.049   3.754  1.00  0.00           H  
HETATM  107  H5  UNL     1       9.368   1.087   5.067  1.00  0.00           H  
HETATM  108  H6  UNL     1       8.469  -1.260   5.139  1.00  0.00           H  
HETATM  109  H7  UNL     1       8.048  -1.128   3.397  1.00  0.00           H  
HETATM  110  H8  UNL     1       6.158  -0.969   4.832  1.00  0.00           H  
HETATM  111  H9  UNL     1       6.348   0.547   3.893  1.00  0.00           H  
HETATM  112  H10 UNL     1       7.586   1.537   5.854  1.00  0.00           H  
HETATM  113  H11 UNL     1       7.257   0.064   6.801  1.00  0.00           H  
HETATM  114  H12 UNL     1       5.763   1.945   7.356  1.00  0.00           H  
HETATM  115  H13 UNL     1       5.294   2.171   5.680  1.00  0.00           H  
HETATM  116  H14 UNL     1       3.519   1.220   7.149  1.00  0.00           H  
HETATM  117  H15 UNL     1       4.532  -0.178   7.536  1.00  0.00           H  
HETATM  118  H16 UNL     1       4.166  -1.074   5.286  1.00  0.00           H  
HETATM  119  H17 UNL     1       2.695  -0.588   6.112  1.00  0.00           H  
HETATM  120  H18 UNL     1       4.088   1.359   4.060  1.00  0.00           H  
HETATM  121  H19 UNL     1       1.861   1.603   3.273  1.00  0.00           H  
HETATM  122  H20 UNL     1       1.004  -0.641   5.323  1.00  0.00           H  
HETATM  123  H21 UNL     1       0.353  -0.277   3.656  1.00  0.00           H  
HETATM  124  H22 UNL     1       0.249   1.561   6.108  1.00  0.00           H  
HETATM  125  H23 UNL     1      -0.420   1.903   4.521  1.00  0.00           H  
HETATM  126  H24 UNL     1      -2.127   0.936   6.104  1.00  0.00           H  
HETATM  127  H25 UNL     1      -1.008  -0.415   6.449  1.00  0.00           H  
HETATM  128  H26 UNL     1      -1.194  -1.291   4.245  1.00  0.00           H  
HETATM  129  H27 UNL     1      -2.660  -1.285   5.195  1.00  0.00           H  
HETATM  130  H28 UNL     1      -2.976  -0.882   2.762  1.00  0.00           H  
HETATM  131  H29 UNL     1      -3.849   0.241   3.783  1.00  0.00           H  
HETATM  132  H30 UNL     1      -2.142   2.067   3.180  1.00  0.00           H  
HETATM  133  H31 UNL     1      -1.236   0.829   2.258  1.00  0.00           H  
HETATM  134  H32 UNL     1      -4.180   1.510   2.013  1.00  0.00           H  
HETATM  135  H33 UNL     1      -3.227   0.349   0.952  1.00  0.00           H  
HETATM  136  H34 UNL     1      -4.037   1.774  -1.064  1.00  0.00           H  
HETATM  137  H35 UNL     1      -4.060   3.593  -2.405  1.00  0.00           H  
HETATM  138  H36 UNL     1      -3.728   5.229   0.159  1.00  0.00           H  
HETATM  139  H37 UNL     1      -3.887   5.823  -1.501  1.00  0.00           H  
HETATM  140  H38 UNL     1      -5.639   2.923  -0.012  1.00  0.00           H  
HETATM  141  H39 UNL     1      -6.422   1.239  -1.888  1.00  0.00           H  
HETATM  142  H40 UNL     1      -8.310   1.783  -3.267  1.00  0.00           H  
HETATM  143  H41 UNL     1      -8.748   0.565  -2.001  1.00  0.00           H  
HETATM  144  H42 UNL     1     -10.382   2.141  -2.181  1.00  0.00           H  
HETATM  145  H43 UNL     1      -8.139   0.677  -0.051  1.00  0.00           H  
HETATM  146  H44 UNL     1      -7.374  -0.818  -0.014  1.00  0.00           H  
HETATM  147  H45 UNL     1      -7.399  -2.610   0.651  1.00  0.00           H  
HETATM  148  H46 UNL     1      -6.316  -2.981   3.507  1.00  0.00           H  
HETATM  149  H47 UNL     1      -7.976  -2.468   3.137  1.00  0.00           H  
HETATM  150  H48 UNL     1      -7.824  -4.549   1.720  1.00  0.00           H  
HETATM  151  H49 UNL     1      -5.652  -4.191   0.714  1.00  0.00           H  
HETATM  152  H50 UNL     1      -4.555  -4.122   2.627  1.00  0.00           H  
HETATM  153  H51 UNL     1      -4.486  -3.144  -0.877  1.00  0.00           H  
HETATM  154  H52 UNL     1      -0.990  -3.127  -3.252  1.00  0.00           H  
HETATM  155  H53 UNL     1      -3.359  -4.467   0.167  1.00  0.00           H  
HETATM  156  H54 UNL     1      -2.732  -4.427  -1.465  1.00  0.00           H  
HETATM  157  H55 UNL     1      -0.737  -5.321  -0.821  1.00  0.00           H  
HETATM  158  H56 UNL     1      -2.675  -6.559  -0.039  1.00  0.00           H  
HETATM  159  H57 UNL     1      -1.258  -4.071   1.945  1.00  0.00           H  
HETATM  160  H58 UNL     1       1.125  -5.743   1.026  1.00  0.00           H  
HETATM  161  H59 UNL     1       0.971  -7.371   4.142  1.00  0.00           H  
HETATM  162  H60 UNL     1       2.144  -6.048   4.308  1.00  0.00           H  
HETATM  163  H61 UNL     1       2.076  -7.003   2.819  1.00  0.00           H  
HETATM  164  H62 UNL     1       0.243  -3.473  -0.557  1.00  0.00           H  
HETATM  165  H63 UNL     1       1.792  -3.894   1.224  1.00  0.00           H  
HETATM  166  H64 UNL     1       0.011  -2.638   2.711  1.00  0.00           H  
HETATM  167  H65 UNL     1       2.219  -0.937   1.469  1.00  0.00           H  
HETATM  168  H66 UNL     1       3.533  -3.583   0.939  1.00  0.00           H  
HETATM  169  H67 UNL     1       4.394  -2.024   1.495  1.00  0.00           H  
HETATM  170  H68 UNL     1       4.062  -3.068   3.327  1.00  0.00           H  
HETATM  171  H69 UNL     1       3.846  -1.997  -3.420  1.00  0.00           H  
HETATM  172  H70 UNL     1       4.507   0.128   0.855  1.00  0.00           H  
HETATM  173  H71 UNL     1       5.151  -1.001  -0.482  1.00  0.00           H  
HETATM  174  H72 UNL     1       5.250   1.038  -1.954  1.00  0.00           H  
HETATM  175  H73 UNL     1       6.833   1.995  -0.676  1.00  0.00           H  
HETATM  176  H74 UNL     1       4.726   2.661   0.397  1.00  0.00           H  
HETATM  177  H75 UNL     1       3.643   3.175  -2.361  1.00  0.00           H  
HETATM  178  H76 UNL     1       6.146   5.591  -2.827  1.00  0.00           H  
HETATM  179  H77 UNL     1       4.376   5.242  -3.257  1.00  0.00           H  
HETATM  180  H78 UNL     1       4.819   6.432  -2.033  1.00  0.00           H  
HETATM  181  H79 UNL     1       2.944   1.532   1.128  1.00  0.00           H  
HETATM  182  H80 UNL     1       0.976   2.528   0.613  1.00  0.00           H  
HETATM  183  H81 UNL     1       1.652   4.180  -1.429  1.00  0.00           H  
HETATM  184  H82 UNL     1       2.914   4.861   0.306  1.00  0.00           H  
HETATM  185  H83 UNL     1       3.811   4.118   2.075  1.00  0.00           H  
HETATM  186  H84 UNL     1       0.409   4.177   1.771  1.00  0.00           H  
HETATM  187  H85 UNL     1       1.392   5.717   2.013  1.00  0.00           H  
HETATM  188  H86 UNL     1       0.394   6.412   0.158  1.00  0.00           H  
HETATM  189  H87 UNL     1      -4.665  -0.453  -0.863  1.00  0.00           H  
HETATM  190  H88 UNL     1      -5.498  -2.362  -2.208  1.00  0.00           H  
HETATM  191  H89 UNL     1      -7.315   2.406   1.922  1.00  0.00           H  
HETATM  192  H90 UNL     1      -9.471   3.469   1.186  1.00  0.00           H  
HETATM  193  H91 UNL     1      -8.153   4.462  -0.123  1.00  0.00           H  
HETATM  194  H92 UNL     1      -6.288   4.470   2.068  1.00  0.00           H  
HETATM  195  H93 UNL     1      -1.220   4.097  -1.360  1.00  0.00           H  
HETATM  196  H94 UNL     1      -1.250   5.523  -2.960  1.00  0.00           H  
HETATM  197  H95 UNL     1      -2.563   3.565  -4.032  1.00  0.00           H  
HETATM  198  H96 UNL     1      -0.840   3.759  -3.698  1.00  0.00           H  
HETATM  199  H97 UNL     1      -0.899   1.388  -2.622  1.00  0.00           H  
HETATM  200  H98 UNL     1      -2.648   1.332  -2.903  1.00  0.00           H  
HETATM  201  H99 UNL     1      -1.423   0.137  -4.516  1.00  0.00           H  
HETATM  202  HA0 UNL     1      -2.365   1.447  -5.273  1.00  0.00           H  
HETATM  203  HA1 UNL     1      -0.252   2.837  -5.318  1.00  0.00           H  
HETATM  204  HA2 UNL     1       0.645   1.498  -4.591  1.00  0.00           H  
HETATM  205  HA3 UNL     1       0.970   1.768  -7.003  1.00  0.00           H  
HETATM  206  HA4 UNL     1      -0.764   1.784  -7.304  1.00  0.00           H  
HETATM  207  HA5 UNL     1      -0.828  -0.728  -6.801  1.00  0.00           H  
HETATM  208  HA6 UNL     1       0.264  -0.256  -8.102  1.00  0.00           H  
HETATM  209  HA7 UNL     1       2.220  -0.337  -6.730  1.00  0.00           H  
HETATM  210  HA8 UNL     1       1.311  -0.798  -5.264  1.00  0.00           H  
HETATM  211  HA9 UNL     1       0.491  -2.806  -6.356  1.00  0.00           H  
HETATM  212  HB0 UNL     1       1.360  -2.422  -7.878  1.00  0.00           H  
HETATM  213  HB1 UNL     1       3.546  -2.533  -6.518  1.00  0.00           H  
HETATM  214  HB2 UNL     1       2.583  -3.116  -5.134  1.00  0.00           H  
HETATM  215  HB3 UNL     1       3.548  -4.950  -6.359  1.00  0.00           H  
HETATM  216  HB4 UNL     1       2.667  -4.436  -7.865  1.00  0.00           H  
HETATM  217  HB5 UNL     1       1.567  -6.279  -6.712  1.00  0.00           H  
HETATM  218  HB6 UNL     1       0.534  -4.841  -6.755  1.00  0.00           H  
HETATM  219  HB7 UNL     1       0.440  -6.007  -4.607  1.00  0.00           H  
HETATM  220  HB8 UNL     1       1.114  -4.383  -4.331  1.00  0.00           H  
HETATM  221  HB9 UNL     1       2.608  -7.069  -4.596  1.00  0.00           H  
HETATM  222  HC0 UNL     1       3.447  -5.482  -4.440  1.00  0.00           H  
HETATM  223  HC1 UNL     1       3.401  -6.662  -2.384  1.00  0.00           H  
HETATM  224  HC2 UNL     1       1.640  -6.779  -2.330  1.00  0.00           H  
HETATM  225  HC3 UNL     1       3.473  -4.415  -1.963  1.00  0.00           H  
HETATM  226  HC4 UNL     1       2.152  -4.954  -0.922  1.00  0.00           H  
HETATM  227  HC5 UNL     1       1.815  -4.066  -2.482  1.00  0.00           H  
CONECT    1    2  103  104  105
CONECT    2    3  106  107
CONECT    3    4  108  109
CONECT    4    5  110  111
CONECT    5    6  112  113
CONECT    6    7  114  115
CONECT    7    8  116  117
CONECT    8    9  118  119
CONECT    9   10   10  120
CONECT   10   11  121
CONECT   11   12  122  123
CONECT   12   13  124  125
CONECT   13   14  126  127
CONECT   14   15  128  129
CONECT   15   16  130  131
CONECT   16   17  132  133
CONECT   17   18  134  135
CONECT   18   19   19   20
CONECT   20   21  136
CONECT   21   22   86  137
CONECT   22   23  138  139
CONECT   23   24
CONECT   24   25   84  140
CONECT   25   26
CONECT   26   27   29  141
CONECT   27   28  142  143
CONECT   28  144
CONECT   29   30   82  145
CONECT   30   31
CONECT   31   32   80  146
CONECT   32   33
CONECT   33   34   36  147
CONECT   34   35  148  149
CONECT   35  150
CONECT   36   37   38  151
CONECT   37  152
CONECT   38   39   80  153
CONECT   39   40
CONECT   40   41   44   79
CONECT   41   42   42   43
CONECT   43  154
CONECT   44   45  155  156
CONECT   45   46   47  157
CONECT   46  158
CONECT   47   48   52  159
CONECT   48   49  160
CONECT   49   50   51   51
CONECT   50  161  162  163
CONECT   52   53   79  164
CONECT   53   54   55  165
CONECT   54  166
CONECT   55   56   58  167
CONECT   56   57  168  169
CONECT   57  170
CONECT   58   59
CONECT   59   60   63   78
CONECT   60   61   61   62
CONECT   62  171
CONECT   63   64  172  173
CONECT   64   65   66  174
CONECT   65  175
CONECT   66   67   71  176
CONECT   67   68  177
CONECT   68   69   70   70
CONECT   69  178  179  180
CONECT   71   72   78  181
CONECT   72   73   74  182
CONECT   73  183
CONECT   74   75   76  184
CONECT   75  185
CONECT   76   77  186  187
CONECT   77  188
CONECT   80   81  189
CONECT   81  190
CONECT   82   83   84  191
CONECT   83  192
CONECT   84   85  193
CONECT   85  194
CONECT   86   87   88  195
CONECT   87  196
CONECT   88   89  197  198
CONECT   89   90  199  200
CONECT   90   91  201  202
CONECT   91   92  203  204
CONECT   92   93  205  206
CONECT   93   94  207  208
CONECT   94   95  209  210
CONECT   95   96  211  212
CONECT   96   97  213  214
CONECT   97   98  215  216
CONECT   98   99  217  218
CONECT   99  100  219  220
CONECT  100  101  221  222
CONECT  101  102  223  224
CONECT  102  225  226  227
END

HMDB0011861
     RDKit          3D
Ganglioside GD3 (d18:0/18:1(9Z))
227230  0  0  0  0  0  0  0  0999 V2000
    8.7801    1.4961    3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    0.5393    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -0.5603    4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912   -0.0477    4.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048    0.7037    5.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    1.3172    6.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    0.5566    6.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.1940    5.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.7399    4.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    0.8628    4.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.1341    4.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.1037    5.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.2816    5.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.5263    4.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.0037    3.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    1.0930    2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.2989    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    2.4632    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    3.3836    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    2.5905   -0.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    3.7756   -1.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1557    4.9474   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    4.8299   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    3.7543   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8075    3.1803   -1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2119    1.9127   -1.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4710    1.6250   -2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317    2.4290   -1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342    1.4691    0.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1974    0.7663    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -0.6010    0.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2959   -1.1296    1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255   -2.4927    1.4366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1150   -3.0531    2.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4496   -4.3917    2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -3.1826    1.0578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5832   -3.2253    2.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -2.4016   -0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3093   -2.1497    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -2.7159   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9604   -2.1854   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -1.3397   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -2.6718   -2.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -4.1558   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -5.1021    0.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8791   -6.3042    0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -4.4464    1.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4102   -5.3166    1.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -5.6528    3.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -6.5438    3.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -5.1770    3.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -3.1343    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -2.8653    1.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9754   -2.7319    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -1.8863    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5412   -2.6391    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -2.9395    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -1.6547   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.3908   -0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2005   -0.4720   -2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.5358   -2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -1.6861   -2.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -0.1515   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    1.0737   -0.9037 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3604    1.2279   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    2.2164   -0.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2238    3.2430   -1.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    4.3829   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    5.4120   -2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    4.5087   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.7935    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    2.9289    0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3604    3.2906   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    4.1170    0.8558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8968    3.6951    2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    4.9320    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    5.4454    0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
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 99220  1  0
100221  1  0
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101223  1  0
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102225  1  0
102226  1  0
102227  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value

Source

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Generator, HMDB

Chemical Formula

C₇₀H₁₂₅N₃O₂₉

Average Molecular Weight

1472.7442

Monoisotopic Molecular Weight

1471.839875053

IUPAC Name

(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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](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)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h19-20,44-51,53-66,74-77,80-83,85-90H,5-18,21-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b20-19-/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1

InChI Key

SCSVLEOVKQHWIE-LVJFQCKNSA-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
C-glycosyl compound
O-glycosyl compound
Glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Pyran
N-acyl-amine
Oxane
Fatty amide
Fatty acyl
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0011861)
Extracellular (HMDB: HMDB0011861)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	2.09	ALOGPS
logP	3.25	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	518.96 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	360.5 m³·mol⁻¹	ChemAxon
Polarizability	162.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:0/18:1(9Z)) 10V, Positive-QTOF	splash10-0fdk-1421950500-c5ad18e37581247562a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:0/18:1(9Z)) 20V, Positive-QTOF	splash10-03ka-0230530900-c2898daca974ce7c47d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:0/18:1(9Z)) 40V, Positive-QTOF	splash10-008c-4934750300-9ce8234e4015c1379995	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:0/18:1(9Z)) 10V, Negative-QTOF	splash10-00di-5091710000-2457cef4956e3a8bd6f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:0/18:1(9Z)) 20V, Negative-QTOF	splash10-001i-1090200100-5b04f327c0725f01709b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GD3 (d18:0/18:1(9Z)) 40V, Negative-QTOF	splash10-054o-9274350330-41cf08e9b7c409c693f5	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35032176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481137

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 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
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 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 GD3 (d18:0/18:1(9Z)) (HMDB0011861)

MOL for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

3D MOL for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

3D SDF for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

3D-SDF for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

PDB for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

3D PDB for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

SMILES for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

INCHI for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

Structure for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

3D Structure for HMDB0011861 (Ganglioside GD3 (d18:0/18:1(9Z)))

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes