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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 16:21:49 UTC

Update Date

2022-11-30 19:04:09 UTC

HMDB ID

HMDB0012068

Secondary Accession Numbers

HMDB12068

Metabolite Identification

Common Name

Ganglioside GT3 (d18:1/14:0)

Description

Ganglioside GT3 (d18:1/14:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GT3 (d18:1/14:0) is a GT3 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 02241203332D          

118122  0  0  1  0            999 V2000
    4.8171  -14.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026  -13.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881  -14.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026  -12.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171  -12.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5315  -12.8096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2460  -12.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460  -11.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5315  -11.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171  -11.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026  -11.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1026  -10.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3640   -9.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253  -10.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -9.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881  -11.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448  -10.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654  -10.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440  -10.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959  -11.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315  -13.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -9.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952  -10.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4087  -10.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798  -10.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662  -10.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2682   -9.3012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5546   -8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392   -9.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8373  -10.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508  -10.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5489  -11.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8335  -11.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8315  -12.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692  -13.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -9.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -9.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479   -8.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386   -8.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9836   -8.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7846   -6.2415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2678   -6.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5664   -7.6536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3817   -7.7796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8984   -7.1366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6000   -6.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7138   -7.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6802   -8.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -6.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0425   -4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7641   -5.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0526   -6.7631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5275   -7.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8159   -8.1722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6294   -8.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1546   -7.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8662   -6.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682   -7.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9179   -9.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2907   -8.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506   -5.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -8.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -8.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -7.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2702   -8.8308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9831   -9.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -8.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7019   -8.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -7.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -6.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7078   -6.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7108   -5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -5.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -6.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -6.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -8.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -7.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -9.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -9.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6876   -8.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3971   -7.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1165   -8.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8260   -7.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5454   -8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2548   -7.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9742   -8.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6838   -7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4031   -8.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1125   -7.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8320   -8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5415   -7.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2608   -8.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9703   -7.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6898   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3991   -7.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1185   -8.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1263   -9.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3872   -6.9673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8281   -7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9609   -6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2460   -6.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5319   -6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8170   -6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1029   -6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3882   -6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6740   -6.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9592   -6.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2451   -6.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5302   -6.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161   -6.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1013   -6.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1006   -5.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6749   -6.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3898   -6.9588    0.0000 C   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
 33 20  1  1  0  0  0
 34 35  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 43 42  1  1  0  0  0
 42 52  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 40  1  1  0  0  0
 46 47  1  0  0  0  0
 46 50  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 54 53  1  1  0  0  0
 53 63  1  0  0  0  0
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 55 56  1  0  0  0  0
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 58 59  1  0  0  0  0
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 72 73  1  0  0  0  0
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 86101  1  1  0  0  0
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103100  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
111110  1  0  0  0  0
112111  1  0  0  0  0
113112  1  0  0  0  0
114113  1  0  0  0  0
115114  1  0  0  0  0
102115  1  0  0  0  0
116115  2  0  0  0  0
117104  1  0  0  0  0
118117  1  0  0  0  0
M  END

HMDB0012068
     RDKit          3D
Ganglioside GT3 (d18:1/14:0)
252256  0  0  0  0  0  0  0  0999 V2000
   10.0229    0.7714    5.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336   -0.7163    5.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -1.0931    3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   -2.5544    3.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -3.0917    3.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331   -2.4206    3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468   -3.0654    3.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -2.5956    2.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.2489    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241203332D          

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   16.1165   -8.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8260   -7.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5454   -8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2548   -7.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9742   -8.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6838   -7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4031   -8.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1125   -7.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8320   -8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5415   -7.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2608   -8.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9703   -7.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6898   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3991   -7.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1185   -8.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1263   -9.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3872   -6.9673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8281   -7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9609   -6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2460   -6.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5319   -6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8170   -6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1029   -6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3882   -6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6740   -6.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9592   -6.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2451   -6.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5302   -6.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161   -6.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1013   -6.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1006   -5.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6749   -6.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3898   -6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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118117  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012068

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C77H134N4O37/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-45(90)44(81-54(95)31-29-27-25-23-20-17-15-13-11-9-7-2)40-109-70-63(101)62(100)65(53(39-86)111-70)112-71-64(102)69(59(97)50(36-83)110-71)118-77(74(107)108)34-48(93)57(80-43(5)89)68(117-77)61(99)52(38-85)114-76(73(105)106)33-47(92)56(79-42(4)88)67(116-76)60(98)51(37-84)113-75(72(103)104)32-46(91)55(78-41(3)87)66(115-75)58(96)49(94)35-82/h28,30,44-53,55-71,82-86,90-94,96-102H,6-27,29,31-40H2,1-5H3,(H,78,87)(H,79,88)(H,80,89)(H,81,95)(H,103,104)(H,105,106)(H,107,108)/b30-28+/t44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66?,67?,68?,69-,70+,71-,75+,76+,77-/m0/s1

> <INCHI_KEY>
GERUQPAWBZCUTA-VZAXZDPISA-N

> <FORMULA>
C77H134N4O37

> <MOLECULAR_WEIGHT>
1707.8925

> <EXACT_MASS>
1706.872691322

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
181.55643906554042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-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]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]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>
0.53

> <JCHEM_LOGP>
-0.7721553176666722

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7750602763602767

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.255693737430832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780076

> <JCHEM_POLAR_SURFACE_AREA>
664.5100000000003

> <JCHEM_REFRACTIVITY>
402.21419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-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]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]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

$$$$

HMDB0012068
     RDKit          3D
Ganglioside GT3 (d18:1/14:0)
252256  0  0  0  0  0  0  0  0999 V2000
   10.0229    0.7714    5.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336   -0.7163    5.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -1.0931    3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   -2.5544    3.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -3.0917    3.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331   -2.4206    3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468   -3.0654    3.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -2.5956    2.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.2489    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -0.0784    2.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    1.2050    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    1.1962    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    1.1119    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.0725   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    2.0331   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    2.0627   -2.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2702    1.7075   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    3.2590   -3.7822 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0238    4.4312   -3.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    4.6132   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    5.7600   -1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7362    6.5372   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    6.6111    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7661    7.4882    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    7.6469    2.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    5.3066    1.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4150    5.4170    1.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    4.6026    3.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8904    3.3920    2.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    2.5852    3.9431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9028    1.1754    3.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    0.8636    2.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    3.0226    5.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4362    2.2474    5.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    4.4416    4.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7675    4.3534    3.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    4.5517    3.9694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6247    4.5159    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    4.1388    1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    4.9002    2.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    5.9437    4.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    5.9308    5.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4760    5.6069    6.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    4.9938    5.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6285    5.5684    5.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8298    5.6518    5.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1075    6.2032    5.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7615    5.2049    7.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    3.7342    4.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010    2.6212    5.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4265    2.4548    6.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139    1.3624    4.7871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2802    1.8634    3.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7920    0.7881    2.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    0.5218    4.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -0.7177    4.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7787   -1.4986    5.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864   -0.8892    6.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6126   -2.8541    5.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -0.9149    5.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.8106    4.9757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1598   -1.4634    5.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.8411    3.4488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9644   -3.1432    3.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -3.4169    2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -4.7879    2.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.4707    2.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -1.3015    2.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -1.5379    1.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0955   -0.8975    1.1255 O   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                                  
HETATM    1  C   UNK     0       8.992 -26.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.658 -25.451   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.324 -26.221   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.658 -23.911   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.992 -23.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.325 -23.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.659 -23.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.659 -21.601   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.325 -20.831   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.992 -21.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.658 -20.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.658 -19.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.279 -18.495   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.901 -19.291   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.148 -18.087   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.324 -21.601   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.030 -20.247   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.375 -19.581   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.722 -19.224   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.246 -21.177   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.325 -25.451   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.968 -17.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.964 -18.908   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.296 -19.681   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      18.629 -19.675   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.297 -18.902   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.301 -17.362   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.969 -16.589   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.633 -17.356   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.630 -18.896   0.000  0.00  0.00           O+0
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HETATM   32  C   UNK     0      15.958 -21.209   0.000  0.00  0.00           C+0
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HETATM   34  C   UNK     0      14.619 -23.568   0.000  0.00  0.00           C+0
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HETATM   75  C   UNK     0       8.788 -11.874   0.000  0.00  0.00           C+0
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HETATM   79  O   UNK     0       6.120 -11.864   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      10.419 -16.234   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      10.897 -14.646   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      11.223 -17.260   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       4.993 -17.424   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      27.417 -15.331   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      28.741 -14.546   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      30.084 -15.300   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      31.409 -14.514   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      32.751 -15.267   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      34.076 -14.481   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      35.419 -15.236   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      36.743 -14.449   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      38.086 -15.203   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      39.410 -14.417   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      40.753 -15.171   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      42.077 -14.385   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      43.420 -15.139   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      44.745 -14.353   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      46.088 -15.107   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      47.412 -14.321   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      48.755 -15.075   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      30.102 -16.840   0.000  0.00  0.00           O+0
HETATM  102  N   UNK     0      28.723 -13.006   0.000  0.00  0.00           N+0
HETATM  103  C   UNK     0      50.079 -14.289   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      44.727 -12.992   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      43.393 -12.223   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      42.060 -12.994   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      40.725 -12.226   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      39.392 -12.997   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      38.058 -12.228   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      36.725 -12.999   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      35.391 -12.230   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      34.058 -13.001   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      32.723 -12.232   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      31.390 -13.003   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      30.056 -12.235   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      30.054 -10.695   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      46.060 -12.221   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      47.394 -12.990   0.000  0.00  0.00           C+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   71                                                       
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   84                                                       
CONECT   61   57                                                            
CONECT   62   56                                                            
CONECT   63   53                                                            
CONECT   64   65                                                            
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70   83                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   80   15                                             
CONECT   72   71   73                                                       
CONECT   73   68   72   74                                                  
CONECT   74   73   75   79                                                  
CONECT   75   74   76   78                                                  
CONECT   76   75   77                                                       
CONECT   77   76                                                            
CONECT   78   75                                                            
CONECT   79   74                                                            
CONECT   80   71   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   69                                                            
CONECT   84   60   85                                                       
CONECT   85   84   86  102                                                  
CONECT   86   85   87  101                                                  
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  103                                                       
CONECT  101   86                                                            
CONECT  102   85  115                                                       
CONECT  103  100                                                            
CONECT  104  105  117                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108  110                                                       
CONECT  110  109  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  102  116                                                  
CONECT  116  115                                                            
CONECT  117  104  118                                                       
CONECT  118  117                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  244    0
END

COMPND    HMDB0012068
HETATM    1  C1  UNL     1      10.023   0.771   5.396  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.834  -0.716   5.225  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.968  -1.093   3.768  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.798  -2.554   3.563  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.453  -3.092   3.969  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.333  -2.421   3.165  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.047  -3.065   3.576  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.856  -2.596   2.875  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.280  -1.249   3.034  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.157  -0.078   2.814  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.333   1.205   2.854  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.347   1.196   1.709  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.064   1.112   0.402  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.229   1.073  -0.801  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.356   2.033  -1.713  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.580   2.063  -2.942  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.270   1.708  -2.865  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.887   3.259  -3.782  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.024   4.431  -3.382  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.035   4.613  -2.020  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.268   5.760  -1.719  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.736   6.537  -0.726  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.963   6.611   0.430  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.766   7.488   1.391  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.111   7.647   2.597  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.618   5.307   1.037  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.415   5.417   1.982  1.00  0.00           O  
HETATM   28  C23 UNL     1      -0.135   4.603   3.082  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.890   3.392   2.835  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.565   2.585   3.943  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.903   1.175   3.521  1.00  0.00           C  
HETATM   32  O7  UNL     1      -0.126   0.864   2.383  1.00  0.00           O  
HETATM   33  C26 UNL     1      -1.328   3.023   5.147  1.00  0.00           C  
HETATM   34  O8  UNL     1      -2.436   2.247   5.409  1.00  0.00           O  
HETATM   35  C27 UNL     1      -1.885   4.442   4.833  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.768   4.353   3.858  1.00  0.00           O  
HETATM   37  C28 UNL     1      -4.126   4.552   3.969  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.625   4.516   2.565  1.00  0.00           C  
HETATM   39  O10 UNL     1      -3.867   4.139   1.655  1.00  0.00           O  
HETATM   40  O11 UNL     1      -5.903   4.900   2.267  1.00  0.00           O  
HETATM   41  C30 UNL     1      -4.446   5.944   4.473  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.290   5.931   5.696  1.00  0.00           C  
HETATM   43  O12 UNL     1      -4.476   5.607   6.801  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.435   4.994   5.726  1.00  0.00           C  
HETATM   45  N1  UNL     1      -7.628   5.568   5.197  1.00  0.00           N  
HETATM   46  C33 UNL     1      -8.830   5.652   5.976  1.00  0.00           C  
HETATM   47  C34 UNL     1     -10.107   6.203   5.513  1.00  0.00           C  
HETATM   48  O13 UNL     1      -8.761   5.205   7.159  1.00  0.00           O  
HETATM   49  C35 UNL     1      -6.100   3.734   4.883  1.00  0.00           C  
HETATM   50  C36 UNL     1      -6.801   2.621   5.560  1.00  0.00           C  
HETATM   51  O14 UNL     1      -6.426   2.455   6.863  1.00  0.00           O  
HETATM   52  C37 UNL     1      -7.014   1.362   4.787  1.00  0.00           C  
HETATM   53  C38 UNL     1      -7.280   1.863   3.301  1.00  0.00           C  
HETATM   54  O15 UNL     1      -7.792   0.788   2.599  1.00  0.00           O  
HETATM   55  O16 UNL     1      -6.059   0.522   4.880  1.00  0.00           O  
HETATM   56  C39 UNL     1      -5.717  -0.718   4.882  1.00  0.00           C  
HETATM   57  C40 UNL     1      -6.779  -1.499   5.772  1.00  0.00           C  
HETATM   58  O17 UNL     1      -7.686  -0.889   6.294  1.00  0.00           O  
HETATM   59  O18 UNL     1      -6.613  -2.854   5.907  1.00  0.00           O  
HETATM   60  C41 UNL     1      -4.412  -0.915   5.585  1.00  0.00           C  
HETATM   61  C42 UNL     1      -3.432  -1.811   4.976  1.00  0.00           C  
HETATM   62  O19 UNL     1      -2.160  -1.463   5.496  1.00  0.00           O  
HETATM   63  C43 UNL     1      -3.413  -1.841   3.449  1.00  0.00           C  
HETATM   64  N2  UNL     1      -2.964  -3.143   3.071  1.00  0.00           N  
HETATM   65  C44 UNL     1      -1.616  -3.417   2.690  1.00  0.00           C  
HETATM   66  C45 UNL     1      -1.184  -4.788   2.318  1.00  0.00           C  
HETATM   67  O20 UNL     1      -0.780  -2.471   2.674  1.00  0.00           O  
HETATM   68  C46 UNL     1      -4.676  -1.302   2.927  1.00  0.00           C  
HETATM   69  C47 UNL     1      -4.944  -1.538   1.486  1.00  0.00           C  
HETATM   70  O21 UNL     1      -6.096  -0.898   1.125  1.00  0.00           O  
HETATM   71  C48 UNL     1      -4.826  -2.844   0.834  1.00  0.00           C  
HETATM   72  C49 UNL     1      -5.721  -3.947   1.168  1.00  0.00           C  
HETATM   73  O22 UNL     1      -5.325  -5.067   0.390  1.00  0.00           O  
HETATM   74  O23 UNL     1      -5.016  -2.621  -0.562  1.00  0.00           O  
HETATM   75  C50 UNL     1      -3.920  -2.464  -1.332  1.00  0.00           C  
HETATM   76  C51 UNL     1      -3.591  -1.043  -1.492  1.00  0.00           C  
HETATM   77  O24 UNL     1      -4.563  -0.206  -1.391  1.00  0.00           O  
HETATM   78  O25 UNL     1      -2.364  -0.483  -1.735  1.00  0.00           O  
HETATM   79  C52 UNL     1      -4.621  -2.739  -2.776  1.00  0.00           C  
HETATM   80  C53 UNL     1      -3.658  -2.192  -3.733  1.00  0.00           C  
HETATM   81  O26 UNL     1      -4.196  -2.363  -5.032  1.00  0.00           O  
HETATM   82  C54 UNL     1      -2.304  -2.926  -3.636  1.00  0.00           C  
HETATM   83  N3  UNL     1      -1.387  -1.983  -4.270  1.00  0.00           N  
HETATM   84  C55 UNL     1      -1.189  -1.884  -5.673  1.00  0.00           C  
HETATM   85  C56 UNL     1      -0.226  -0.886  -6.245  1.00  0.00           C  
HETATM   86  O27 UNL     1      -1.783  -2.600  -6.520  1.00  0.00           O  
HETATM   87  C57 UNL     1      -1.955  -3.285  -2.282  1.00  0.00           C  
HETATM   88  C58 UNL     1      -1.104  -4.535  -2.157  1.00  0.00           C  
HETATM   89  O28 UNL     1      -0.627  -4.539  -0.808  1.00  0.00           O  
HETATM   90  C59 UNL     1       0.117  -4.569  -3.004  1.00  0.00           C  
HETATM   91  O29 UNL     1       0.928  -3.467  -2.923  1.00  0.00           O  
HETATM   92  C60 UNL     1      -0.024  -5.178  -4.366  1.00  0.00           C  
HETATM   93  O30 UNL     1       1.276  -5.590  -4.780  1.00  0.00           O  
HETATM   94  O31 UNL     1      -2.974  -3.398  -1.362  1.00  0.00           O  
HETATM   95  O32 UNL     1      -5.805  -1.516   3.748  1.00  0.00           O  
HETATM   96  O33 UNL     1      -4.751   3.629   4.789  1.00  0.00           O  
HETATM   97  C61 UNL     1      -0.588   5.185   4.352  1.00  0.00           C  
HETATM   98  O34 UNL     1       0.367   4.838   5.342  1.00  0.00           O  
HETATM   99  C62 UNL     1      -0.067   4.450  -0.076  1.00  0.00           C  
HETATM  100  O35 UNL     1       0.647   3.262  -0.191  1.00  0.00           O  
HETATM  101  C63 UNL     1      -0.121   5.168  -1.369  1.00  0.00           C  
HETATM  102  O36 UNL     1      -1.112   6.131  -1.477  1.00  0.00           O  
HETATM  103  N4  UNL     1       2.690   3.010  -5.222  1.00  0.00           N  
HETATM  104  C64 UNL     1       3.775   2.832  -6.087  1.00  0.00           C  
HETATM  105  O37 UNL     1       4.932   2.910  -5.616  1.00  0.00           O  
HETATM  106  C65 UNL     1       3.538   2.559  -7.506  1.00  0.00           C  
HETATM  107  C66 UNL     1       4.790   2.292  -8.289  1.00  0.00           C  
HETATM  108  C67 UNL     1       5.587   1.128  -7.791  1.00  0.00           C  
HETATM  109  C68 UNL     1       6.820   0.860  -8.648  1.00  0.00           C  
HETATM  110  C69 UNL     1       6.448   0.512 -10.060  1.00  0.00           C  
HETATM  111  C70 UNL     1       5.596  -0.742 -10.093  1.00  0.00           C  
HETATM  112  C71 UNL     1       6.386  -1.887  -9.523  1.00  0.00           C  
HETATM  113  C72 UNL     1       5.606  -3.180  -9.478  1.00  0.00           C  
HETATM  114  C73 UNL     1       5.121  -3.649 -10.810  1.00  0.00           C  
HETATM  115  C74 UNL     1       4.374  -4.968 -10.604  1.00  0.00           C  
HETATM  116  C75 UNL     1       3.207  -4.848  -9.678  1.00  0.00           C  
HETATM  117  C76 UNL     1       2.188  -3.856 -10.188  1.00  0.00           C  
HETATM  118  C77 UNL     1       1.060  -3.825  -9.153  1.00  0.00           C  
HETATM  119  H1  UNL     1      10.631   0.988   6.317  1.00  0.00           H  
HETATM  120  H2  UNL     1      10.536   1.184   4.506  1.00  0.00           H  
HETATM  121  H3  UNL     1       9.004   1.233   5.493  1.00  0.00           H  
HETATM  122  H4  UNL     1       8.896  -1.108   5.647  1.00  0.00           H  
HETATM  123  H5  UNL     1      10.673  -1.209   5.786  1.00  0.00           H  
HETATM  124  H6  UNL     1      11.001  -0.827   3.436  1.00  0.00           H  
HETATM  125  H7  UNL     1       9.262  -0.521   3.129  1.00  0.00           H  
HETATM  126  H8  UNL     1      10.031  -2.794   2.493  1.00  0.00           H  
HETATM  127  H9  UNL     1      10.589  -3.096   4.164  1.00  0.00           H  
HETATM  128  H10 UNL     1       8.246  -2.941   5.031  1.00  0.00           H  
HETATM  129  H11 UNL     1       8.406  -4.167   3.686  1.00  0.00           H  
HETATM  130  H12 UNL     1       7.532  -2.635   2.071  1.00  0.00           H  
HETATM  131  H13 UNL     1       7.420  -1.357   3.361  1.00  0.00           H  
HETATM  132  H14 UNL     1       5.883  -2.926   4.683  1.00  0.00           H  
HETATM  133  H15 UNL     1       6.186  -4.191   3.497  1.00  0.00           H  
HETATM  134  H16 UNL     1       4.957  -2.791   1.741  1.00  0.00           H  
HETATM  135  H17 UNL     1       3.995  -3.309   3.193  1.00  0.00           H  
HETATM  136  H18 UNL     1       3.348  -1.169   2.374  1.00  0.00           H  
HETATM  137  H19 UNL     1       3.808  -1.208   4.085  1.00  0.00           H  
HETATM  138  H20 UNL     1       5.801  -0.180   1.957  1.00  0.00           H  
HETATM  139  H21 UNL     1       5.815   0.053   3.754  1.00  0.00           H  
HETATM  140  H22 UNL     1       4.947   2.112   2.874  1.00  0.00           H  
HETATM  141  H23 UNL     1       3.702   1.185   3.795  1.00  0.00           H  
HETATM  142  H24 UNL     1       2.578   0.430   1.818  1.00  0.00           H  
HETATM  143  H25 UNL     1       2.803   2.186   1.807  1.00  0.00           H  
HETATM  144  H26 UNL     1       4.714   0.185   0.429  1.00  0.00           H  
HETATM  145  H27 UNL     1       4.822   1.947   0.304  1.00  0.00           H  
HETATM  146  H28 UNL     1       2.497   0.299  -1.016  1.00  0.00           H  
HETATM  147  H29 UNL     1       4.090   2.837  -1.497  1.00  0.00           H  
HETATM  148  H30 UNL     1       3.093   1.150  -3.554  1.00  0.00           H  
HETATM  149  H31 UNL     1       1.080   0.757  -3.018  1.00  0.00           H  
HETATM  150  H32 UNL     1       3.943   3.519  -3.656  1.00  0.00           H  
HETATM  151  H33 UNL     1       2.308   5.359  -3.933  1.00  0.00           H  
HETATM  152  H34 UNL     1       0.975   4.206  -3.701  1.00  0.00           H  
HETATM  153  H35 UNL     1       1.059   6.296  -2.650  1.00  0.00           H  
HETATM  154  H36 UNL     1       0.014   7.192   0.255  1.00  0.00           H  
HETATM  155  H37 UNL     1       1.808   8.502   0.918  1.00  0.00           H  
HETATM  156  H38 UNL     1       2.812   7.143   1.475  1.00  0.00           H  
HETATM  157  H39 UNL     1       1.660   7.245   3.310  1.00  0.00           H  
HETATM  158  H40 UNL     1       1.458   4.715   1.438  1.00  0.00           H  
HETATM  159  H41 UNL     1       0.889   4.234   2.977  1.00  0.00           H  
HETATM  160  H42 UNL     1       0.545   2.618   4.100  1.00  0.00           H  
HETATM  161  H43 UNL     1      -1.969   1.155   3.192  1.00  0.00           H  
HETATM  162  H44 UNL     1      -0.637   0.430   4.267  1.00  0.00           H  
HETATM  163  H45 UNL     1      -0.696   0.420   1.711  1.00  0.00           H  
HETATM  164  H46 UNL     1      -0.693   3.046   6.029  1.00  0.00           H  
HETATM  165  H47 UNL     1      -2.198   1.296   5.188  1.00  0.00           H  
HETATM  166  H48 UNL     1      -2.169   4.791   5.829  1.00  0.00           H  
HETATM  167  H49 UNL     1      -6.243   4.986   1.310  1.00  0.00           H  
HETATM  168  H50 UNL     1      -3.483   6.463   4.759  1.00  0.00           H  
HETATM  169  H51 UNL     1      -5.000   6.567   3.728  1.00  0.00           H  
HETATM  170  H52 UNL     1      -5.640   6.980   5.923  1.00  0.00           H  
HETATM  171  H53 UNL     1      -5.046   5.496   7.588  1.00  0.00           H  
HETATM  172  H54 UNL     1      -6.653   4.676   6.776  1.00  0.00           H  
HETATM  173  H55 UNL     1      -7.644   5.941   4.230  1.00  0.00           H  
HETATM  174  H56 UNL     1     -10.831   5.333   5.525  1.00  0.00           H  
HETATM  175  H57 UNL     1     -10.559   6.943   6.174  1.00  0.00           H  
HETATM  176  H58 UNL     1     -10.072   6.598   4.471  1.00  0.00           H  
HETATM  177  H59 UNL     1      -6.622   3.920   3.907  1.00  0.00           H  
HETATM  178  H60 UNL     1      -7.925   3.022   5.667  1.00  0.00           H  
HETATM  179  H61 UNL     1      -6.102   1.515   6.984  1.00  0.00           H  
HETATM  180  H62 UNL     1      -8.069   0.970   4.958  1.00  0.00           H  
HETATM  181  H63 UNL     1      -8.077   2.608   3.427  1.00  0.00           H  
HETATM  182  H64 UNL     1      -6.333   2.230   2.895  1.00  0.00           H  
HETATM  183  H65 UNL     1      -7.943   1.086   1.659  1.00  0.00           H  
HETATM  184  H66 UNL     1      -7.298  -3.544   5.623  1.00  0.00           H  
HETATM  185  H67 UNL     1      -4.664  -1.371   6.605  1.00  0.00           H  
HETATM  186  H68 UNL     1      -3.980   0.082   5.901  1.00  0.00           H  
HETATM  187  H69 UNL     1      -3.595  -2.862   5.315  1.00  0.00           H  
HETATM  188  H70 UNL     1      -1.585  -2.264   5.482  1.00  0.00           H  
HETATM  189  H71 UNL     1      -2.550  -1.132   3.214  1.00  0.00           H  
HETATM  190  H72 UNL     1      -3.619  -3.932   3.079  1.00  0.00           H  
HETATM  191  H73 UNL     1      -1.226  -5.421   3.221  1.00  0.00           H  
HETATM  192  H74 UNL     1      -0.128  -4.776   1.983  1.00  0.00           H  
HETATM  193  H75 UNL     1      -1.858  -5.258   1.560  1.00  0.00           H  
HETATM  194  H76 UNL     1      -4.571  -0.167   3.007  1.00  0.00           H  
HETATM  195  H77 UNL     1      -4.108  -0.911   0.986  1.00  0.00           H  
HETATM  196  H78 UNL     1      -6.875  -1.450   1.418  1.00  0.00           H  
HETATM  197  H79 UNL     1      -3.702  -3.119   0.829  1.00  0.00           H  
HETATM  198  H80 UNL     1      -6.779  -3.774   0.843  1.00  0.00           H  
HETATM  199  H81 UNL     1      -5.780  -4.304   2.201  1.00  0.00           H  
HETATM  200  H82 UNL     1      -5.508  -4.925  -0.552  1.00  0.00           H  
HETATM  201  H83 UNL     1      -2.113   0.387  -1.244  1.00  0.00           H  
HETATM  202  H84 UNL     1      -4.664  -3.836  -2.829  1.00  0.00           H  
HETATM  203  H85 UNL     1      -5.588  -2.245  -2.767  1.00  0.00           H  
HETATM  204  H86 UNL     1      -3.494  -1.120  -3.606  1.00  0.00           H  
HETATM  205  H87 UNL     1      -4.132  -3.335  -5.257  1.00  0.00           H  
HETATM  206  H88 UNL     1      -2.437  -3.753  -4.349  1.00  0.00           H  
HETATM  207  H89 UNL     1      -0.807  -1.317  -3.689  1.00  0.00           H  
HETATM  208  H90 UNL     1      -0.840   0.017  -6.544  1.00  0.00           H  
HETATM  209  H91 UNL     1       0.202  -1.262  -7.185  1.00  0.00           H  
HETATM  210  H92 UNL     1       0.549  -0.592  -5.540  1.00  0.00           H  
HETATM  211  H93 UNL     1      -1.285  -2.470  -1.856  1.00  0.00           H  
HETATM  212  H94 UNL     1      -1.728  -5.415  -2.278  1.00  0.00           H  
HETATM  213  H95 UNL     1      -0.116  -3.674  -0.727  1.00  0.00           H  
HETATM  214  H96 UNL     1       0.768  -5.399  -2.458  1.00  0.00           H  
HETATM  215  H97 UNL     1       1.861  -3.738  -3.098  1.00  0.00           H  
HETATM  216  H98 UNL     1      -0.372  -4.535  -5.162  1.00  0.00           H  
HETATM  217  H99 UNL     1      -0.612  -6.118  -4.330  1.00  0.00           H  
HETATM  218  HA0 UNL     1       1.902  -5.562  -4.013  1.00  0.00           H  
HETATM  219  HA1 UNL     1      -0.754   6.272   4.363  1.00  0.00           H  
HETATM  220  HA2 UNL     1       0.021   4.956   6.247  1.00  0.00           H  
HETATM  221  HA3 UNL     1      -1.101   4.190   0.216  1.00  0.00           H  
HETATM  222  HA4 UNL     1       0.020   2.560  -0.476  1.00  0.00           H  
HETATM  223  HA5 UNL     1      -0.325   4.423  -2.160  1.00  0.00           H  
HETATM  224  HA6 UNL     1      -0.758   6.819  -2.106  1.00  0.00           H  
HETATM  225  HA7 UNL     1       1.722   2.969  -5.565  1.00  0.00           H  
HETATM  226  HA8 UNL     1       2.831   1.694  -7.627  1.00  0.00           H  
HETATM  227  HA9 UNL     1       3.009   3.419  -8.014  1.00  0.00           H  
HETATM  228  HB0 UNL     1       4.556   2.112  -9.376  1.00  0.00           H  
HETATM  229  HB1 UNL     1       5.434   3.222  -8.287  1.00  0.00           H  
HETATM  230  HB2 UNL     1       5.958   1.311  -6.778  1.00  0.00           H  
HETATM  231  HB3 UNL     1       4.950   0.215  -7.718  1.00  0.00           H  
HETATM  232  HB4 UNL     1       7.514   0.177  -8.156  1.00  0.00           H  
HETATM  233  HB5 UNL     1       7.351   1.851  -8.697  1.00  0.00           H  
HETATM  234  HB6 UNL     1       5.993   1.363 -10.549  1.00  0.00           H  
HETATM  235  HB7 UNL     1       7.411   0.237 -10.568  1.00  0.00           H  
HETATM  236  HB8 UNL     1       5.342  -0.912 -11.173  1.00  0.00           H  
HETATM  237  HB9 UNL     1       4.640  -0.593  -9.562  1.00  0.00           H  
HETATM  238  HC0 UNL     1       6.740  -1.628  -8.517  1.00  0.00           H  
HETATM  239  HC1 UNL     1       7.282  -2.072 -10.169  1.00  0.00           H  
HETATM  240  HC2 UNL     1       4.722  -3.001  -8.826  1.00  0.00           H  
HETATM  241  HC3 UNL     1       6.186  -4.004  -9.035  1.00  0.00           H  
HETATM  242  HC4 UNL     1       4.435  -2.929 -11.282  1.00  0.00           H  
HETATM  243  HC5 UNL     1       5.988  -3.904 -11.469  1.00  0.00           H  
HETATM  244  HC6 UNL     1       4.009  -5.365 -11.570  1.00  0.00           H  
HETATM  245  HC7 UNL     1       5.060  -5.755 -10.195  1.00  0.00           H  
HETATM  246  HC8 UNL     1       3.524  -4.584  -8.643  1.00  0.00           H  
HETATM  247  HC9 UNL     1       2.735  -5.859  -9.635  1.00  0.00           H  
HETATM  248  HD0 UNL     1       2.615  -2.864 -10.371  1.00  0.00           H  
HETATM  249  HD1 UNL     1       1.770  -4.213 -11.138  1.00  0.00           H  
HETATM  250  HD2 UNL     1       1.257  -4.560  -8.326  1.00  0.00           H  
HETATM  251  HD3 UNL     1       1.090  -2.805  -8.720  1.00  0.00           H  
HETATM  252  HD4 UNL     1       0.098  -4.086  -9.604  1.00  0.00           H  
CONECT    1    2  119  120  121
CONECT    2    3  122  123
CONECT    3    4  124  125
CONECT    4    5  126  127
CONECT    5    6  128  129
CONECT    6    7  130  131
CONECT    7    8  132  133
CONECT    8    9  134  135
CONECT    9   10  136  137
CONECT   10   11  138  139
CONECT   11   12  140  141
CONECT   12   13  142  143
CONECT   13   14  144  145
CONECT   14   15   15  146
CONECT   15   16  147
CONECT   16   17   18  148
CONECT   17  149
CONECT   18   19  103  150
CONECT   19   20  151  152
CONECT   20   21
CONECT   21   22  101  153
CONECT   22   23
CONECT   23   24   26  154
CONECT   24   25  155  156
CONECT   25  157
CONECT   26   27   99  158
CONECT   27   28
CONECT   28   29   97  159
CONECT   29   30
CONECT   30   31   33  160
CONECT   31   32  161  162
CONECT   32  163
CONECT   33   34   35  164
CONECT   34  165
CONECT   35   36   97  166
CONECT   36   37
CONECT   37   38   41   96
CONECT   38   39   39   40
CONECT   40  167
CONECT   41   42  168  169
CONECT   42   43   44  170
CONECT   43  171
CONECT   44   45   49  172
CONECT   45   46  173
CONECT   46   47   48   48
CONECT   47  174  175  176
CONECT   49   50   96  177
CONECT   50   51   52  178
CONECT   51  179
CONECT   52   53   55  180
CONECT   53   54  181  182
CONECT   54  183
CONECT   55   56
CONECT   56   57   60   95
CONECT   57   58   58   59
CONECT   59  184
CONECT   60   61  185  186
CONECT   61   62   63  187
CONECT   62  188
CONECT   63   64   68  189
CONECT   64   65  190
CONECT   65   66   67   67
CONECT   66  191  192  193
CONECT   68   69   95  194
CONECT   69   70   71  195
CONECT   70  196
CONECT   71   72   74  197
CONECT   72   73  198  199
CONECT   73  200
CONECT   74   75
CONECT   75   76   79   94
CONECT   76   77   77   78
CONECT   78  201
CONECT   79   80  202  203
CONECT   80   81   82  204
CONECT   81  205
CONECT   82   83   87  206
CONECT   83   84  207
CONECT   84   85   86   86
CONECT   85  208  209  210
CONECT   87   88   94  211
CONECT   88   89   90  212
CONECT   89  213
CONECT   90   91   92  214
CONECT   91  215
CONECT   92   93  216  217
CONECT   93  218
CONECT   97   98  219
CONECT   98  220
CONECT   99  100  101  221
CONECT  100  222
CONECT  101  102  223
CONECT  102  224
CONECT  103  104  225
CONECT  104  105  105  106
CONECT  106  107  226  227
CONECT  107  108  228  229
CONECT  108  109  230  231
CONECT  109  110  232  233
CONECT  110  111  234  235
CONECT  111  112  236  237
CONECT  112  113  238  239
CONECT  113  114  240  241
CONECT  114  115  242  243
CONECT  115  116  244  245
CONECT  116  117  246  247
CONECT  117  118  248  249
CONECT  118  250  251  252
END

HMDB0012068
     RDKit          3D
Ganglioside GT3 (d18:1/14:0)
252256  0  0  0  0  0  0  0  0999 V2000
   10.0229    0.7714    5.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336   -0.7163    5.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -1.0931    3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   -2.5544    3.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -3.0917    3.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331   -2.4206    3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468   -3.0654    3.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -2.5956    2.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.2489    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -0.0784    2.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    1.2050    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    1.1962    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    1.1119    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.0725   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    2.0331   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    2.0627   -2.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2702    1.7075   -2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    3.2590   -3.7822 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0238    4.4312   -3.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    4.6132   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    5.7600   -1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7362    6.5372   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    6.6111    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7661    7.4882    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    7.6469    2.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    5.3066    1.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4150    5.4170    1.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    4.6026    3.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8904    3.3920    2.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    2.5852    3.9431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9028    1.1754    3.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    0.8636    2.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    3.0226    5.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4362    2.2474    5.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    4.4416    4.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7675    4.3534    3.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    4.5517    3.9694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6247    4.5159    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    4.1388    1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    4.9002    2.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    5.9437    4.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    5.9308    5.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4760    5.6069    6.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    4.9938    5.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6285    5.5684    5.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8298    5.6518    5.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1075    6.2032    5.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7615    5.2049    7.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    3.7342    4.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010    2.6212    5.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4265    2.4548    6.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139    1.3624    4.7871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2802    1.8634    3.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7920    0.7881    2.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    0.5218    4.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171   -0.7177    4.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7787   -1.4986    5.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6864   -0.8892    6.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6126   -2.8541    5.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -0.9149    5.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.8106    4.9757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1598   -1.4634    5.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.8411    3.4488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9644   -3.1432    3.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -3.4169    2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -4.7879    2.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.4707    2.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -1.3015    2.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -1.5379    1.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0955   -0.8975    1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -2.8443    0.8343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7212   -3.9469    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -5.0671    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -2.6207   -0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -2.4642   -1.3322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5912   -1.0429   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.2060   -1.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -0.4829   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -2.7391   -2.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -2.1919   -3.7329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1963   -2.3628   -5.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -2.9262   -3.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3869   -1.9829   -4.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -1.8840   -5.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -0.8858   -6.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -2.6001   -6.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -3.2845   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -4.5352   -2.1573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6270   -4.5394   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -4.5693   -3.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9279   -3.4667   -2.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -5.1777   -4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -5.5904   -4.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -3.3978   -1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -1.5160    3.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    3.6288    4.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    5.1847    4.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3671    4.8378    5.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    4.4498   -0.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6466    3.2616   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    5.1683   -1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1119    6.1306   -1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    3.0099   -5.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    2.8322   -6.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    2.9103   -5.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    2.5587   -7.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    2.2925   -8.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872    1.1281   -7.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    0.8602   -8.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    0.5123  -10.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -0.7423  -10.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3861   -1.8865   -9.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -3.1799   -9.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -3.6488  -10.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -4.9678  -10.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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Value

Source

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(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-[(1-hydroxytetradecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-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

Chemical Formula

C₇₇H₁₃₄N₄O₃₇

Average Molecular Weight

1707.8925

Monoisotopic Molecular Weight

1706.872691322

IUPAC Name

(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-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]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]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

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

InChI Identifier

InChI=1S/C77H134N4O37/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-45(90)44(81-54(95)31-29-27-25-23-20-17-15-13-11-9-7-2)40-109-70-63(101)62(100)65(53(39-86)111-70)112-71-64(102)69(59(97)50(36-83)110-71)118-77(74(107)108)34-48(93)57(80-43(5)89)68(117-77)61(99)52(38-85)114-76(73(105)106)33-47(92)56(79-42(4)88)67(116-76)60(98)51(37-84)113-75(72(103)104)32-46(91)55(78-41(3)87)66(115-75)58(96)49(94)35-82/h28,30,44-53,55-71,82-86,90-94,96-102H,6-27,29,31-40H2,1-5H3,(H,78,87)(H,79,88)(H,80,89)(H,81,95)(H,103,104)(H,105,106)(H,107,108)/b30-28+/t44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66?,67?,68?,69-,70+,71-,75+,76+,77-/m0/s1

InChI Key

GERUQPAWBZCUTA-VZAXZDPISA-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
Tricarboxylic acid or derivatives
Ketal
Fatty amide
N-acyl-amine
Fatty acyl
Oxane
Pyran
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Acetal
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Primary alcohol
Organic oxygen compound
Organooxygen 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: HMDB0012068)
Extracellular (HMDB: HMDB0012068)

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	0.32 g/L	ALOGPS
logP	0.53	ALOGPS
logP	-0.77	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	664.51 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	402.21 m³·mol⁻¹	ChemAxon
Polarizability	181.56 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 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 GT3 (d18:1/14:0) 10V, Positive-QTOF	splash10-059l-7214819500-e48cfdde445ed5232f14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT3 (d18:1/14:0) 20V, Positive-QTOF	splash10-0zml-3290528310-a11d1e5a062e1ce6b9de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT3 (d18:1/14:0) 40V, Positive-QTOF	splash10-0r31-9360723500-9f8a4f8fe7516ebe2b8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT3 (d18:1/14:0) 10V, Negative-QTOF	splash10-0a5i-3090221510-bdbc36002d5c6f263db4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT3 (d18:1/14:0) 20V, Negative-QTOF	splash10-053r-2090021100-a07cdfef7cbd03597c97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT3 (d18:1/14:0) 40V, Negative-QTOF	splash10-0a4i-9384544420-afeb082bedca16afc968	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB028737

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481344

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 GT3 (d18:1/14:0) (HMDB0012068)

MOL for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

3D MOL for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

3D SDF for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

3D-SDF for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

PDB for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

3D PDB for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

SMILES for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

INCHI for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

Structure for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

3D Structure for HMDB0012068 (Ganglioside GT3 (d18:1/14:0))

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes