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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (48) Show 48 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-11-30 19:02:44 UTC

HMDB ID

HMDB0004847

Secondary Accession Numbers

HMDB04847

Metabolite Identification

Common Name

Ganglioside GM3 (d18:1/22:0)

Description

Ganglioside GM3 (d18:1/22:0) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GM3 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 tissuesGangliosides 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 02231220002D          

 86 88  0  0  1  0            999 V2000
    7.2351   -4.8457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2351   -5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205   -4.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205   -6.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8061   -4.8457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8061   -5.6707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2640   -6.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2640   -7.4965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495   -6.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -7.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8350   -6.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8350   -7.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4060   -7.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -9.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8350   -9.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -8.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205  -10.3840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4060   -9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -9.9715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6600   -9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205  -11.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -8.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -9.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -8.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916  -10.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916  -11.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229  -11.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060  -11.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -8.7340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6916   -7.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0229   -7.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -6.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -9.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -7.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -6.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -6.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -7.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -6.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205   -6.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034   -4.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -4.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022   -4.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630   -5.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130   -4.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -4.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8418   -4.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5611   -4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -4.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900   -4.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4188   -4.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1284   -5.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8476   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2765   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   -5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7053   -4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4150   -5.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1342   -4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8438   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5631   -4.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321   -5.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419   -3.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8613   -3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996   -3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7189   -3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4285   -3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1478   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574   -3.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5766   -3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2946   -3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0055   -3.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7235   -3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4344   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1524   -3.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8633   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5694   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2920   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9981   -3.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7206   -3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4268   -3.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1493   -3.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8554   -3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  1  0  0  0
 17 21  1  6  0  0  0
 14 22  1  6  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 19 25  1  1  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 18  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 29 33  1  6  0  0  0
 30 13  1  1  0  0  0
 10 22  1  1  0  0  0
 12 34  1  1  0  0  0
 11 35  1  1  0  0  0
 36 35  1  0  0  0  0
  8 37  1  6  0  0  0
  7 38  1  1  0  0  0
  6 38  1  6  0  0  0
  4 39  1  1  0  0  0
  1 40  1  1  0  0  0
  5 41  1  1  0  0  0
 42 41  1  0  0  0  0
 43  2  1  6  0  0  0
 44 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 46 62  1  1  0  0  0
 45 63  1  6  0  0  0
 65 64  2  0  0  0  0
 63 64  1  0  0  0  0
 66 64  1  0  0  0  0
 67 66  1  0  0  0  0
 68 67  1  0  0  0  0
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 70 69  1  0  0  0  0
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 72 71  1  0  0  0  0
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 74 73  1  0  0  0  0
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 76 75  1  0  0  0  0
 77 76  1  0  0  0  0
 78 77  1  0  0  0  0
 79 78  1  0  0  0  0
 80 79  1  0  0  0  0
 81 80  1  0  0  0  0
 82 81  1  0  0  0  0
 83 82  1  0  0  0  0
 84 83  1  0  0  0  0
 85 84  1  0  0  0  0
 86 85  1  0  0  0  0
M  END

HMDB0004847
     RDKit          3D
Ganglioside GM3 (d18:1/22:0)
202204  0  0  0  0  0  0  0  0999 V2000
   -1.0103    2.6351    7.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    2.6302    6.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    3.9052    5.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    3.8922    4.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    5.1592    3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    5.1524    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    6.4225    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    7.6617    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    7.6047    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    7.4536   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    7.4382   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    6.4077   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    6.1433   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    5.2191   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    4.0812    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    3.1629    0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8029    3.3746   -1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.7231    0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1147    0.8774    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    0.9079   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.3652   -2.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8164    1.1118   -3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.6072   -4.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4100    0.8614   -5.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    0.3859   -6.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -0.7900   -3.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2486   -0.8313   -3.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.6070   -3.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5652   -2.3094   -2.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.6988   -1.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0894   -0.6993   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.3506   -1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.9832   -2.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1262    0.3690   -2.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.5129   -4.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444   -1.2920   -5.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -2.3358   -5.4867 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537   -3.3080   -6.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -3.2611   -6.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -4.4070   -6.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -3.1266   -4.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -2.6191   -3.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7933   -2.4587   -2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -1.3454   -4.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1654   -0.5193   -3.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    0.8802   -3.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    1.7183   -3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.4780   -3.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -1.6146   -5.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0395   -2.6270   -6.5233 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7829   -3.9627   -6.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -2.3459   -6.6725 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0042   -3.0333   -7.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   -3.0024   -5.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -4.3787   -5.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -1.8108   -6.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -0.8527   -4.4783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5808   -0.7728   -5.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220002D          

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M  END
> <DATABASE_ID>
HMDB0004847

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[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](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C63H116N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h34,36,44-49,51-61,66-68,70-72,74-78H,4-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55?,56+,57+,58?,59-,60+,61-,63-/m0/s1

> <INCHI_KEY>
KTKHFEPBOUGPQO-SZKLBNLVSA-N

> <FORMULA>
C63H116N2O21

> <MOLECULAR_WEIGHT>
1237.5959

> <EXACT_MASS>
1236.807058784

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
143.97008838846406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
7.588861895666667

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.86644871366673

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8378647826445436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326129507222547

> <JCHEM_POLAR_SURFACE_AREA>
373.41

> <JCHEM_REFRACTIVITY>
318.4796

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004847
     RDKit          3D
Ganglioside GM3 (d18:1/22:0)
202204  0  0  0  0  0  0  0  0999 V2000
   -1.0103    2.6351    7.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    2.6302    6.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    3.9052    5.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    3.8922    4.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    5.1592    3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    5.1524    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    6.4225    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    7.6617    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    7.6047    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    7.4536   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    7.4382   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    6.4077   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    6.1433   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    5.2191   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    4.0812    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    3.1629    0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8029    3.3746   -1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.7231    0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1147    0.8774    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    0.9079   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.3652   -2.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8164    1.1118   -3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.6072   -4.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4100    0.8614   -5.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    0.3859   -6.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -0.7900   -3.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2486   -0.8313   -3.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.6070   -3.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5652   -2.3094   -2.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.6988   -1.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0894   -0.6993   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.3506   -1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.9832   -2.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1262    0.3690   -2.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.5129   -4.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444   -1.2920   -5.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -2.3358   -5.4867 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537   -3.3080   -6.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -3.2611   -6.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -4.4070   -6.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -3.1266   -4.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -2.6191   -3.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7933   -2.4587   -2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -1.3454   -4.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
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 63159  1  0
 66160  1  0
 66161  1  0
 67162  1  0
 67163  1  0
 68164  1  0
 68165  1  0
 69166  1  0
 69167  1  0
 70168  1  0
 70169  1  0
 71170  1  0
 71171  1  0
 72172  1  0
 72173  1  0
 73174  1  0
 73175  1  0
 74176  1  0
 74177  1  0
 75178  1  0
 75179  1  0
 76180  1  0
 76181  1  0
 77182  1  0
 77183  1  0
 78184  1  0
 78185  1  0
 79186  1  0
 79187  1  0
 80188  1  0
 80189  1  0
 81190  1  0
 81191  1  0
 82192  1  0
 82193  1  0
 83194  1  0
 83195  1  0
 84196  1  0
 84197  1  0
 85198  1  0
 85199  1  0
 86200  1  0
 86201  1  0
 86202  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      13.506  -9.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.506 -10.585   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.172  -8.275   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.172 -11.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.838  -9.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.838 -10.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.959 -12.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.959 -13.993   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.626 -11.683   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.626 -14.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.292 -12.453   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.292 -13.993   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.625 -13.993   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.292 -17.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.292 -18.613   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.958 -16.303   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.958 -19.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.625 -17.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.625 -18.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.832 -17.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.958 -20.924   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.062 -15.740   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.602 -18.407   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.602 -15.740   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       1.291 -19.383   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.291 -20.924   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.043 -21.694   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.625 -21.694   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.291 -16.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.291 -14.763   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.043 -13.993   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.043 -12.453   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.043 -17.073   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.958 -14.763   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.958 -11.683   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.625 -12.453   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.293 -14.763   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.293 -11.683   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.172 -12.524   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.380  -8.479   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.927  -8.238   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.591  -8.869   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.491 -11.077   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.704  -9.265   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.047  -8.511   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.371  -9.296   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.714  -8.542   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.039  -9.328   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.381  -8.573   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.706  -9.359   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.048  -8.605   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.373  -9.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.716  -8.636   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.040  -9.422   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.383  -8.668   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.707  -9.453   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.050  -8.699   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.375  -9.485   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.717  -8.730   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.042  -9.516   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.384  -8.762   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.353 -10.836   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      17.065  -6.971   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      18.408  -6.217   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      18.426  -4.677   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      19.732  -7.002   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.075  -6.248   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.399  -7.034   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.742  -6.279   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      25.067  -7.065   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      26.409  -6.311   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      27.734  -7.096   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      29.076  -6.342   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.417  -7.101   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      31.744  -6.319   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      33.084  -7.078   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      34.411  -6.296   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      35.751  -7.055   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      37.078  -6.273   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      38.396  -7.070   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      39.745  -6.327   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      41.063  -7.123   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      42.412  -6.380   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      43.730  -7.176   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      45.079  -6.433   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      46.397  -7.229   0.000  0.00  0.00           C+0
CONECT    1    2    3   40                                                  
CONECT    2    1    4   43                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6   39                                                  
CONECT    5    3    6   41                                                  
CONECT    6    4    5   38                                                  
CONECT    7    8    9   38                                                  
CONECT    8    7   10   37                                                  
CONECT    9    7   11                                                       
CONECT   10    8   12   22                                                  
CONECT   11    9   12   35                                                  
CONECT   12   10   11   34                                                  
CONECT   13   30                                                            
CONECT   14   15   16   20   22                                             
CONECT   15   14   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   21                                                  
CONECT   18   16   19   29                                                  
CONECT   19   17   18   25                                                  
CONECT   20   14   23   24                                                  
CONECT   21   17                                                            
CONECT   22   14   10                                                       
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   33                                                  
CONECT   30   29   31   13                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   29                                                            
CONECT   34   12                                                            
CONECT   35   11   36                                                       
CONECT   36   35                                                            
CONECT   37    8                                                            
CONECT   38    7    6                                                       
CONECT   39    4                                                            
CONECT   40    1   44                                                       
CONECT   41    5   42                                                       
CONECT   42   41                                                            
CONECT   43    2                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   63                                                  
CONECT   46   45   47   62                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   46                                                            
CONECT   63   45   64                                                       
CONECT   64   65   63   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

COMPND    HMDB0004847
HETATM    1  C1  UNL     1      -1.010   2.635   7.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.566   2.630   6.003  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.192   3.905   5.728  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.660   3.892   4.287  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.417   5.159   3.967  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.921   5.152   2.552  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.676   6.422   2.217  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.847   7.662   2.326  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.639   7.605   1.365  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.099   7.454  -0.031  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.042   7.438  -1.051  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.983   6.408  -1.185  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.865   6.143  -0.034  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.005   5.219  -0.316  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.141   4.081   0.329  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.259   3.163   0.076  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.803   3.375  -1.175  1.00  0.00           O  
HETATM   18  C17 UNL     1      -3.852   1.723   0.222  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.115   0.877   0.138  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.696   0.908  -1.132  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.910   0.365  -2.113  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.816   1.112  -3.234  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.878   0.607  -4.116  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.410   0.861  -5.526  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.543   0.386  -6.505  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.424  -0.790  -3.896  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.249  -0.831  -3.152  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.227  -1.607  -3.605  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.565  -2.309  -2.649  1.00  0.00           O  
HETATM   30  C24 UNL     1       0.383  -1.699  -1.919  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.089  -0.699  -0.922  1.00  0.00           C  
HETATM   32  O7  UNL     1      -0.757   0.351  -1.475  1.00  0.00           O  
HETATM   33  C26 UNL     1       1.439  -0.983  -2.781  1.00  0.00           C  
HETATM   34  O8  UNL     1       1.126   0.369  -2.793  1.00  0.00           O  
HETATM   35  C27 UNL     1       1.133  -1.513  -4.222  1.00  0.00           C  
HETATM   36  O9  UNL     1       2.144  -1.292  -5.066  1.00  0.00           O  
HETATM   37  C28 UNL     1       2.950  -2.336  -5.487  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.154  -3.308  -6.283  1.00  0.00           C  
HETATM   39  O10 UNL     1       0.927  -3.261  -6.476  1.00  0.00           O  
HETATM   40  O11 UNL     1       2.784  -4.407  -6.902  1.00  0.00           O  
HETATM   41  C30 UNL     1       3.523  -3.127  -4.341  1.00  0.00           C  
HETATM   42  C31 UNL     1       4.815  -2.619  -3.776  1.00  0.00           C  
HETATM   43  O12 UNL     1       4.793  -2.459  -2.397  1.00  0.00           O  
HETATM   44  C32 UNL     1       5.157  -1.345  -4.472  1.00  0.00           C  
HETATM   45  N1  UNL     1       6.165  -0.519  -3.913  1.00  0.00           N  
HETATM   46  C33 UNL     1       5.970   0.880  -3.697  1.00  0.00           C  
HETATM   47  C34 UNL     1       7.047   1.718  -3.118  1.00  0.00           C  
HETATM   48  O13 UNL     1       4.894   1.478  -3.980  1.00  0.00           O  
HETATM   49  C35 UNL     1       5.171  -1.615  -5.919  1.00  0.00           C  
HETATM   50  C36 UNL     1       6.040  -2.627  -6.523  1.00  0.00           C  
HETATM   51  O14 UNL     1       5.783  -3.963  -6.263  1.00  0.00           O  
HETATM   52  C37 UNL     1       7.507  -2.346  -6.673  1.00  0.00           C  
HETATM   53  O15 UNL     1       8.004  -3.033  -7.835  1.00  0.00           O  
HETATM   54  C38 UNL     1       8.346  -3.002  -5.567  1.00  0.00           C  
HETATM   55  O16 UNL     1       8.112  -4.379  -5.519  1.00  0.00           O  
HETATM   56  O17 UNL     1       3.876  -1.811  -6.354  1.00  0.00           O  
HETATM   57  C39 UNL     1      -0.193  -0.853  -4.478  1.00  0.00           C  
HETATM   58  O18 UNL     1      -0.581  -0.773  -5.799  1.00  0.00           O  
HETATM   59  C40 UNL     1      -4.514  -1.719  -3.383  1.00  0.00           C  
HETATM   60  O19 UNL     1      -5.132  -2.422  -4.407  1.00  0.00           O  
HETATM   61  C41 UNL     1      -5.551  -0.973  -2.587  1.00  0.00           C  
HETATM   62  O20 UNL     1      -6.638  -0.617  -3.353  1.00  0.00           O  
HETATM   63  N2  UNL     1      -3.205   1.511   1.515  1.00  0.00           N  
HETATM   64  C42 UNL     1      -2.728   0.257   1.950  1.00  0.00           C  
HETATM   65  O21 UNL     1      -2.956  -0.746   1.209  1.00  0.00           O  
HETATM   66  C43 UNL     1      -1.994   0.066   3.173  1.00  0.00           C  
HETATM   67  C44 UNL     1      -2.369  -0.632   4.358  1.00  0.00           C  
HETATM   68  C45 UNL     1      -2.948  -1.984   4.487  1.00  0.00           C  
HETATM   69  C46 UNL     1      -4.399  -1.934   4.105  1.00  0.00           C  
HETATM   70  C47 UNL     1      -5.188  -3.148   4.309  1.00  0.00           C  
HETATM   71  C48 UNL     1      -5.001  -4.383   3.523  1.00  0.00           C  
HETATM   72  C49 UNL     1      -5.344  -4.157   2.054  1.00  0.00           C  
HETATM   73  C50 UNL     1      -5.434  -5.372   1.269  1.00  0.00           C  
HETATM   74  C51 UNL     1      -4.297  -6.247   0.994  1.00  0.00           C  
HETATM   75  C52 UNL     1      -3.181  -5.818   0.167  1.00  0.00           C  
HETATM   76  C53 UNL     1      -2.169  -4.825   0.513  1.00  0.00           C  
HETATM   77  C54 UNL     1      -1.302  -5.276   1.691  1.00  0.00           C  
HETATM   78  C55 UNL     1      -0.183  -4.251   1.838  1.00  0.00           C  
HETATM   79  C56 UNL     1       0.772  -4.707   2.931  1.00  0.00           C  
HETATM   80  C57 UNL     1       1.938  -3.722   2.945  1.00  0.00           C  
HETATM   81  C58 UNL     1       2.920  -4.217   4.002  1.00  0.00           C  
HETATM   82  C59 UNL     1       4.138  -3.358   4.036  1.00  0.00           C  
HETATM   83  C60 UNL     1       3.867  -1.921   4.341  1.00  0.00           C  
HETATM   84  C61 UNL     1       5.193  -1.179   4.325  1.00  0.00           C  
HETATM   85  C62 UNL     1       5.002   0.286   4.635  1.00  0.00           C  
HETATM   86  C63 UNL     1       4.093   0.980   3.633  1.00  0.00           C  
HETATM   87  H1  UNL     1      -1.042   1.577   7.813  1.00  0.00           H  
HETATM   88  H2  UNL     1      -2.029   3.048   7.503  1.00  0.00           H  
HETATM   89  H3  UNL     1      -0.270   3.218   8.037  1.00  0.00           H  
HETATM   90  H4  UNL     1       0.018   1.739   5.724  1.00  0.00           H  
HETATM   91  H5  UNL     1      -1.501   2.611   5.388  1.00  0.00           H  
HETATM   92  H6  UNL     1      -0.436   4.799   5.933  1.00  0.00           H  
HETATM   93  H7  UNL     1       1.111   3.908   6.348  1.00  0.00           H  
HETATM   94  H8  UNL     1       1.255   2.999   4.075  1.00  0.00           H  
HETATM   95  H9  UNL     1      -0.222   3.856   3.609  1.00  0.00           H  
HETATM   96  H10 UNL     1       0.711   6.004   4.137  1.00  0.00           H  
HETATM   97  H11 UNL     1       2.230   5.278   4.709  1.00  0.00           H  
HETATM   98  H12 UNL     1       1.073   5.084   1.856  1.00  0.00           H  
HETATM   99  H13 UNL     1       2.603   4.283   2.442  1.00  0.00           H  
HETATM  100  H14 UNL     1       3.199   6.357   1.251  1.00  0.00           H  
HETATM  101  H15 UNL     1       3.491   6.523   2.982  1.00  0.00           H  
HETATM  102  H16 UNL     1       1.441   7.732   3.357  1.00  0.00           H  
HETATM  103  H17 UNL     1       2.467   8.549   2.149  1.00  0.00           H  
HETATM  104  H18 UNL     1       0.178   8.645   1.456  1.00  0.00           H  
HETATM  105  H19 UNL     1      -0.071   6.919   1.773  1.00  0.00           H  
HETATM  106  H20 UNL     1       1.822   8.321  -0.226  1.00  0.00           H  
HETATM  107  H21 UNL     1       1.737   6.523  -0.165  1.00  0.00           H  
HETATM  108  H22 UNL     1       0.582   7.587  -2.083  1.00  0.00           H  
HETATM  109  H23 UNL     1      -0.526   8.440  -1.033  1.00  0.00           H  
HETATM  110  H24 UNL     1      -1.592   6.662  -2.118  1.00  0.00           H  
HETATM  111  H25 UNL     1      -0.463   5.428  -1.479  1.00  0.00           H  
HETATM  112  H26 UNL     1      -2.269   7.058   0.419  1.00  0.00           H  
HETATM  113  H27 UNL     1      -1.266   5.571   0.741  1.00  0.00           H  
HETATM  114  H28 UNL     1      -3.751   5.466  -1.070  1.00  0.00           H  
HETATM  115  H29 UNL     1      -2.398   3.799   1.079  1.00  0.00           H  
HETATM  116  H30 UNL     1      -5.086   3.389   0.847  1.00  0.00           H  
HETATM  117  H31 UNL     1      -5.534   4.048  -1.097  1.00  0.00           H  
HETATM  118  H32 UNL     1      -3.144   1.423  -0.552  1.00  0.00           H  
HETATM  119  H33 UNL     1      -4.980  -0.090   0.559  1.00  0.00           H  
HETATM  120  H34 UNL     1      -5.867   1.431   0.783  1.00  0.00           H  
HETATM  121  H35 UNL     1      -3.879   0.089  -1.741  1.00  0.00           H  
HETATM  122  H36 UNL     1      -2.978   1.296  -4.004  1.00  0.00           H  
HETATM  123  H37 UNL     1      -4.596   1.967  -5.624  1.00  0.00           H  
HETATM  124  H38 UNL     1      -5.402   0.374  -5.596  1.00  0.00           H  
HETATM  125  H39 UNL     1      -4.019   0.515  -7.375  1.00  0.00           H  
HETATM  126  H40 UNL     1      -3.146  -1.265  -4.871  1.00  0.00           H  
HETATM  127  H41 UNL     1      -1.634  -2.321  -4.390  1.00  0.00           H  
HETATM  128  H42 UNL     1       0.933  -2.495  -1.320  1.00  0.00           H  
HETATM  129  H43 UNL     1      -0.671  -1.161  -0.089  1.00  0.00           H  
HETATM  130  H44 UNL     1       0.854  -0.280  -0.422  1.00  0.00           H  
HETATM  131  H45 UNL     1      -0.399   1.205  -1.166  1.00  0.00           H  
HETATM  132  H46 UNL     1       2.415  -1.210  -2.421  1.00  0.00           H  
HETATM  133  H47 UNL     1       1.954   0.911  -2.782  1.00  0.00           H  
HETATM  134  H48 UNL     1       0.939  -2.603  -4.020  1.00  0.00           H  
HETATM  135  H49 UNL     1       3.236  -5.135  -6.388  1.00  0.00           H  
HETATM  136  H50 UNL     1       3.681  -4.213  -4.610  1.00  0.00           H  
HETATM  137  H51 UNL     1       2.780  -3.178  -3.537  1.00  0.00           H  
HETATM  138  H52 UNL     1       5.649  -3.362  -3.954  1.00  0.00           H  
HETATM  139  H53 UNL     1       4.736  -1.514  -2.121  1.00  0.00           H  
HETATM  140  H54 UNL     1       4.200  -0.699  -4.343  1.00  0.00           H  
HETATM  141  H55 UNL     1       7.086  -0.883  -3.616  1.00  0.00           H  
HETATM  142  H56 UNL     1       7.269   1.439  -2.068  1.00  0.00           H  
HETATM  143  H57 UNL     1       6.777   2.804  -3.117  1.00  0.00           H  
HETATM  144  H58 UNL     1       8.007   1.564  -3.694  1.00  0.00           H  
HETATM  145  H59 UNL     1       5.468  -0.626  -6.412  1.00  0.00           H  
HETATM  146  H60 UNL     1       5.702  -2.582  -7.655  1.00  0.00           H  
HETATM  147  H61 UNL     1       5.902  -4.569  -7.032  1.00  0.00           H  
HETATM  148  H62 UNL     1       7.787  -1.306  -6.805  1.00  0.00           H  
HETATM  149  H63 UNL     1       9.008  -2.967  -7.780  1.00  0.00           H  
HETATM  150  H64 UNL     1       9.434  -2.921  -5.860  1.00  0.00           H  
HETATM  151  H65 UNL     1       8.244  -2.544  -4.587  1.00  0.00           H  
HETATM  152  H66 UNL     1       8.137  -4.662  -4.561  1.00  0.00           H  
HETATM  153  H67 UNL     1      -0.134   0.202  -4.104  1.00  0.00           H  
HETATM  154  H68 UNL     1       0.258  -0.653  -6.327  1.00  0.00           H  
HETATM  155  H69 UNL     1      -4.024  -2.448  -2.720  1.00  0.00           H  
HETATM  156  H70 UNL     1      -4.739  -3.299  -4.600  1.00  0.00           H  
HETATM  157  H71 UNL     1      -5.890  -1.483  -1.684  1.00  0.00           H  
HETATM  158  H72 UNL     1      -7.105  -1.328  -3.815  1.00  0.00           H  
HETATM  159  H73 UNL     1      -3.085   2.323   2.191  1.00  0.00           H  
HETATM  160  H74 UNL     1      -1.580   1.098   3.539  1.00  0.00           H  
HETATM  161  H75 UNL     1      -0.931  -0.387   2.870  1.00  0.00           H  
HETATM  162  H76 UNL     1      -3.021   0.046   5.063  1.00  0.00           H  
HETATM  163  H77 UNL     1      -1.427  -0.666   5.039  1.00  0.00           H  
HETATM  164  H78 UNL     1      -2.379  -2.752   3.908  1.00  0.00           H  
HETATM  165  H79 UNL     1      -2.908  -2.371   5.552  1.00  0.00           H  
HETATM  166  H80 UNL     1      -4.827  -1.064   4.715  1.00  0.00           H  
HETATM  167  H81 UNL     1      -4.471  -1.550   3.060  1.00  0.00           H  
HETATM  168  H82 UNL     1      -5.102  -3.457   5.414  1.00  0.00           H  
HETATM  169  H83 UNL     1      -6.291  -2.830   4.289  1.00  0.00           H  
HETATM  170  H84 UNL     1      -5.713  -5.152   3.900  1.00  0.00           H  
HETATM  171  H85 UNL     1      -3.994  -4.820   3.612  1.00  0.00           H  
HETATM  172  H86 UNL     1      -6.276  -3.522   2.045  1.00  0.00           H  
HETATM  173  H87 UNL     1      -4.509  -3.517   1.663  1.00  0.00           H  
HETATM  174  H88 UNL     1      -5.814  -5.022   0.216  1.00  0.00           H  
HETATM  175  H89 UNL     1      -6.339  -6.023   1.646  1.00  0.00           H  
HETATM  176  H90 UNL     1      -4.720  -7.249   0.594  1.00  0.00           H  
HETATM  177  H91 UNL     1      -3.833  -6.639   1.982  1.00  0.00           H  
HETATM  178  H92 UNL     1      -3.583  -5.488  -0.870  1.00  0.00           H  
HETATM  179  H93 UNL     1      -2.585  -6.786  -0.091  1.00  0.00           H  
HETATM  180  H94 UNL     1      -1.421  -4.797  -0.358  1.00  0.00           H  
HETATM  181  H95 UNL     1      -2.468  -3.773   0.623  1.00  0.00           H  
HETATM  182  H96 UNL     1      -0.866  -6.266   1.449  1.00  0.00           H  
HETATM  183  H97 UNL     1      -1.922  -5.348   2.583  1.00  0.00           H  
HETATM  184  H98 UNL     1       0.341  -4.136   0.876  1.00  0.00           H  
HETATM  185  H99 UNL     1      -0.618  -3.287   2.185  1.00  0.00           H  
HETATM  186  HA0 UNL     1       1.123  -5.724   2.731  1.00  0.00           H  
HETATM  187  HA1 UNL     1       0.264  -4.598   3.893  1.00  0.00           H  
HETATM  188  HA2 UNL     1       2.435  -3.787   1.953  1.00  0.00           H  
HETATM  189  HA3 UNL     1       1.640  -2.702   3.228  1.00  0.00           H  
HETATM  190  HA4 UNL     1       2.428  -4.258   4.996  1.00  0.00           H  
HETATM  191  HA5 UNL     1       3.206  -5.271   3.744  1.00  0.00           H  
HETATM  192  HA6 UNL     1       4.878  -3.739   4.776  1.00  0.00           H  
HETATM  193  HA7 UNL     1       4.675  -3.391   3.046  1.00  0.00           H  
HETATM  194  HA8 UNL     1       3.243  -1.456   3.546  1.00  0.00           H  
HETATM  195  HA9 UNL     1       3.436  -1.805   5.349  1.00  0.00           H  
HETATM  196  HB0 UNL     1       5.902  -1.596   5.063  1.00  0.00           H  
HETATM  197  HB1 UNL     1       5.646  -1.251   3.309  1.00  0.00           H  
HETATM  198  HB2 UNL     1       4.621   0.434   5.671  1.00  0.00           H  
HETATM  199  HB3 UNL     1       6.002   0.780   4.608  1.00  0.00           H  
HETATM  200  HB4 UNL     1       3.068   0.989   4.059  1.00  0.00           H  
HETATM  201  HB5 UNL     1       4.109   0.456   2.669  1.00  0.00           H  
HETATM  202  HB6 UNL     1       4.391   2.063   3.545  1.00  0.00           H  
CONECT    1    2   87   88   89
CONECT    2    3   90   91
CONECT    3    4   92   93
CONECT    4    5   94   95
CONECT    5    6   96   97
CONECT    6    7   98   99
CONECT    7    8  100  101
CONECT    8    9  102  103
CONECT    9   10  104  105
CONECT   10   11  106  107
CONECT   11   12  108  109
CONECT   12   13  110  111
CONECT   13   14  112  113
CONECT   14   15   15  114
CONECT   15   16  115
CONECT   16   17   18  116
CONECT   17  117
CONECT   18   19   63  118
CONECT   19   20  119  120
CONECT   20   21
CONECT   21   22   61  121
CONECT   22   23
CONECT   23   24   26  122
CONECT   24   25  123  124
CONECT   25  125
CONECT   26   27   59  126
CONECT   27   28
CONECT   28   29   57  127
CONECT   29   30
CONECT   30   31   33  128
CONECT   31   32  129  130
CONECT   32  131
CONECT   33   34   35  132
CONECT   34  133
CONECT   35   36   57  134
CONECT   36   37
CONECT   37   38   41   56
CONECT   38   39   39   40
CONECT   40  135
CONECT   41   42  136  137
CONECT   42   43   44  138
CONECT   43  139
CONECT   44   45   49  140
CONECT   45   46  141
CONECT   46   47   48   48
CONECT   47  142  143  144
CONECT   49   50   56  145
CONECT   50   51   52  146
CONECT   51  147
CONECT   52   53   54  148
CONECT   53  149
CONECT   54   55  150  151
CONECT   55  152
CONECT   57   58  153
CONECT   58  154
CONECT   59   60   61  155
CONECT   60  156
CONECT   61   62  157
CONECT   62  158
CONECT   63   64  159
CONECT   64   65   65   66
CONECT   66   67  160  161
CONECT   67   68  162  163
CONECT   68   69  164  165
CONECT   69   70  166  167
CONECT   70   71  168  169
CONECT   71   72  170  171
CONECT   72   73  172  173
CONECT   73   74  174  175
CONECT   74   75  176  177
CONECT   75   76  178  179
CONECT   76   77  180  181
CONECT   77   78  182  183
CONECT   78   79  184  185
CONECT   79   80  186  187
CONECT   80   81  188  189
CONECT   81   82  190  191
CONECT   82   83  192  193
CONECT   83   84  194  195
CONECT   84   85  196  197
CONECT   85   86  198  199
CONECT   86  200  201  202
END

HMDB0004847
     RDKit          3D
Ganglioside GM3 (d18:1/22:0)
202204  0  0  0  0  0  0  0  0999 V2000
   -1.0103    2.6351    7.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    2.6302    6.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    3.9052    5.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    3.8922    4.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    5.1592    3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    5.1524    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    6.4225    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    7.6617    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    7.6047    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    7.4536   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    7.4382   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    6.4077   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    6.1433   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    5.2191   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    4.0812    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    3.1629    0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8029    3.3746   -1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.7231    0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1147    0.8774    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    0.9079   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.3652   -2.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8164    1.1118   -3.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.6072   -4.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4100    0.8614   -5.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    0.3859   -6.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -0.7900   -3.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2486   -0.8313   -3.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.6070   -3.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5652   -2.3094   -2.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.6988   -1.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0894   -0.6993   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.3506   -1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.9832   -2.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1262    0.3690   -2.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.5129   -4.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444   -1.2920   -5.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -2.3358   -5.4867 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537   -3.3080   -6.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -3.2611   -6.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -4.4070   -6.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -3.1266   -4.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -2.6191   -3.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7933   -2.4587   -2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -1.3454   -4.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1654   -0.5193   -3.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    0.8802   -3.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    1.7183   -3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.4780   -3.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -1.6146   -5.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
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 75178  1  0
 75179  1  0
 76180  1  0
 76181  1  0
 77182  1  0
 77183  1  0
 78184  1  0
 78185  1  0
 79186  1  0
 79187  1  0
 80188  1  0
 80189  1  0
 81190  1  0
 81191  1  0
 82192  1  0
 82193  1  0
 83194  1  0
 83195  1  0
 84196  1  0
 84197  1  0
 85198  1  0
 85199  1  0
 86200  1  0
 86201  1  0
 86202  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydocosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB
(N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide	HMDB
(N-Acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide	HMDB
alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	HMDB
alpha-N-Acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-delta-glucosylceramide	HMDB
Ganglioside GM3	HMDB
Ganglioside m3	HMDB
GLac1	HMDB
GM3	HMDB
Hematoside	HMDB
N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide	HMDB
N-Acetylneuraminyl-2,3-alpha-delta-galactosyl-1,4-beta-delta-glucosylceramide	HMDB
Neu5ac-alpha2->3gal-beta1->4GLC-beta1->1'cer	HMDB
Sialosyllactosylceramide	HMDB

Chemical Formula

C₆₃H₁₁₆N₂O₂₁

Average Molecular Weight

1237.5959

Monoisotopic Molecular Weight

1236.807058784

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[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](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C63H116N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h34,36,44-49,51-61,66-68,70-72,74-78H,4-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55?,56+,57+,58?,59-,60+,61-,63-/m0/s1

InChI Key

KTKHFEPBOUGPQO-SZKLBNLVSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Gangliosides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Adrenal Gland (HMDB: HMDB0004847)

Brain (HMDB: HMDB0004847)
Testis (HMDB: HMDB0004847)

Cell

Fibroblasts (HMDB: HMDB0004847)
Neuron (HMDB: HMDB0004847)

Tissue

Epithelium

Epidermis (HMDB: HMDB0004847)

Cellular substructure

Membrane (HMDB: HMDB0004847)
Extracellular (HMDB: HMDB0004847)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	4.7	ALOGPS
logP	7.59	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	373.41 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	318.48 m³·mol⁻¹	ChemAxon
Polarizability	143.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	332.863	30932474
DeepCCS	[M-H]-	331.21	30932474
DeepCCS	[M-2H]-	365.243	30932474
DeepCCS	[M+Na]+	339.02	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/22:0) 10V, Negative-QTOF	splash10-000i-5190000000-7b63530e4a50ac67b9c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/22:0) 20V, Negative-QTOF	splash10-053i-3390200100-19f0ecc4573d2aca3b22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/22:0) 40V, Negative-QTOF	splash10-052u-8472091401-c2c6cf3eaca5a861ec66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/22:0) 10V, Positive-QTOF	splash10-0f79-2190524101-e7d0a85c61e6b8c25b01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/22:0) 20V, Positive-QTOF	splash10-0gi0-3241903700-9fcc4a5dbaed00c5da95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/22:0) 40V, Positive-QTOF	splash10-001s-9150330000-116d6b00e5e50d1719b3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Adrenal Gland
Brain
Epidermis
Fibroblasts
Neuron
Testis

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

FDB023448

KNApSAcK ID

Not Available

Chemspider ID

16744864

KEGG Compound ID

C04730

BioCyc ID

ACETYLNEURAMINYL-ETCETERA-GLUCOS

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7106

PubChem Compound

20057288

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

Ishii A, Ohta M, Watanabe Y, Matsuda K, Ishiyama K, Sakoe K, Nakamura M, Inokuchi J, Sanai Y, Saito M: Expression cloning and functional characterization of human cDNA for ganglioside GM3 synthase. J Biol Chem. 1998 Nov 27;273(48):31652-5. [PubMed:9822625 ]
Caudie C, Vial C, Petiot P, Bancel J, Lombard C, Gonnaud PM: [Monoclonal IgM autoantibody activity vis-a-vis glycoconjugates of peripheral nerves: apropos of 112 cases]. Ann Biol Clin (Paris). 2001 Sep-Oct;59(5):567-77. [PubMed:11602387 ]
Toledo MS, Suzuki E, Handa K, Hakomori S: Effect of ganglioside and tetraspanins in microdomains on interaction of integrins with fibroblast growth factor receptor. J Biol Chem. 2005 Apr 22;280(16):16227-34. Epub 2005 Feb 14. [PubMed:15710618 ]
Valaperta R, Chigorno V, Basso L, Prinetti A, Bresciani R, Preti A, Miyagi T, Sonnino S: Plasma membrane production of ceramide from ganglioside GM3 in human fibroblasts. FASEB J. 2006 Jun;20(8):1227-9. Epub 2006 Apr 27. [PubMed:16645048 ]
Paller AS, Siegel JN, Spalding DE, Bremer EG: Absence of a stratum corneum antigen in disorders of epidermal cell proliferation: detection with an anti-ganglioside GM3 antibody. J Invest Dermatol. 1989 Feb;92(2):240-6. [PubMed:2645370 ]
Dawson G: Glycosphingolipid levels in an unusual neurovisceral storage disease characterized by lactosylceramide galactosyl hydrolase deficiency: lactosylceramidosis. J Lipid Res. 1972 Mar;13(2):207-19. [PubMed:5016302 ]
Schriever F, Dennis RD, Pallmann B, Riethmuller G, Johnson JP: Monoclonal antibody MACG1 distinguishes between different molecular species of the ganglioside GM3. Hybridoma. 1989 Apr;8(2):153-9. [PubMed:2714813 ]

Only showing the first 10 proteins. There are 48 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Sialidase-2

General function:: Involved in exo-alpha-sialidase activity
Specific function:: Hydrolyzes sialylated compounds.
Gene Name:: NEU2
Uniprot ID:: Q9Y3R4
Molecular weight:: Not Available

Enzyme Details

2. Sialidase-4

General function:: Involved in exo-alpha-sialidase activity
Specific function:: May function in lysosomal catabolism of sialylated glycoconjugates. Has sialidase activity towards synthetic substrates, such as 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid (4-MU-NANA or 4MU-NeuAc). Has a broad substrate specificity being active on glycoproteins, oligosaccharides and sialylated glycolipids.
Gene Name:: NEU4
Uniprot ID:: Q8WWR8
Molecular weight:: Not Available

Enzyme Details

3. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:: GBGT1
Uniprot ID:: Q8N5D6
Molecular weight:: 40126.9

Enzyme Details

4. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

5. Lactosylceramide alpha-2,3-sialyltransferase

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

Enzyme Details

6. Beta-hexosaminidase subunit beta

General function:: Involved in beta-N-acetylhexosaminidase activity
Specific function:: Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
Gene Name:: HEXB
Uniprot ID:: P07686
Molecular weight:: Not Available

Enzyme Details

7. Beta-hexosaminidase subunit alpha

General function:: Involved in beta-N-acetylhexosaminidase activity
Specific function:: Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues. The form B is active against certain oligosaccharides. The form S has no measurable activity.
Gene Name:: HEXA
Uniprot ID:: P06865
Molecular weight:: Not Available

Enzyme Details

8. Beta-1,4 N-acetylgalactosaminyltransferase 1

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

Enzyme Details

9. 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

10. 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

Only showing the first 10 proteins. There are 48 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GM3 (d18:1/22:0) (HMDB0004847)

MOL for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

3D MOL for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

3D SDF for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

3D-SDF for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

PDB for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

3D PDB for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

SMILES for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

INCHI for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

Structure for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

3D Structure for HMDB0004847 (Ganglioside GM3 (d18:1/22:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes