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Showing metabocard for Ganglioside GM2 (d18:1/14:0) (HMDB0011909)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (46) Show 46 proteinsXML
enzymes (46) Show 46 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-03-24 16:19:04 UTC
Update Date2022-11-30 19:04:05 UTC
HMDB IDHMDB0011909
Secondary Accession Numbers
  • HMDB11909
Metabolite Identification
Common NameGanglioside GM2 (d18:1/14:0)
DescriptionGanglioside GM2 (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 GM2 (d18:1/14:0) is a GM2 ganglioside. A glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GM2 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. G(M2) Ganglioside accumulates due to a deficiency of hexosaminidase A or B (beta-N-acetylhexosaminidase), or GM2 activator protein, resulting in Gangliosidoses. Gangliosidoses include heredity metabolic disorders that include Tay-Sachs disease and Sandhoff disease. Gangliosides GM2 is especially common in the nervous tissue of the brain. In the United States, about 1 in 27 to 1 in 30 Ashkenazi Jews is a recessive carrier. French Canadians and the Cajun community of Louisiana have an occurrence similar to the Ashkenazi Jews.Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae.
Structure
Data?1582752977
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011909 (Ganglioside GM2 (d18:1/14:0))


  Mrv0541 02241202312D          

 92 95  0  0  1  0            999 V2000
    5.7450   -5.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -6.4043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2538   -6.9334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3956   -7.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1704   -8.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8033   -7.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6614   -6.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -8.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -8.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -6.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -9.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -9.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -8.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -6.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2623   -7.4740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9635   -7.9086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6905   -7.5187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7164   -6.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0152   -6.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4435   -6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917   -7.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -8.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -5.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6846  -11.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1575  -11.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4438  -12.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3444  -11.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581  -10.9805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2989   -9.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857   -9.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9587  -10.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449  -10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180  -11.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9048  -11.3372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6559  -12.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8038   -8.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482   -8.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4582   -8.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3983  -10.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1796   -5.0795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1651   -5.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8722   -6.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5938   -5.9295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6083   -5.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9012   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3009   -6.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8577   -7.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0489   -5.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -4.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.3355   -5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0456   -4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1934   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0511   -5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7610   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4799   -4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4867   -5.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7499   -3.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1900   -4.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3236   -3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6092   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4657   -3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3224   -3.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6078   -3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1789   -3.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4645   -3.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648   -2.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0382   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7526   -3.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  1  0  0  0
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 19 20  1  0  0  0  0
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 90 89  2  0  0  0  0
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M  END
Download

3D MOL for HMDB0011909 (Ganglioside GM2 (d18:1/14:0))

HMDB0011909
     RDKit          3D
Ganglioside GM2 (d18:1/14:0)
206209  0  0  0  0  0  0  0  0999 V2000
    7.7337    2.3374    4.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    3.4755    3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    4.5771    4.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    4.1152    5.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    3.6001    4.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    4.7037    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    4.2826    2.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    3.2075    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.7659    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    3.9109   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    3.4997   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    4.8071   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    4.6014   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    3.8268   -3.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    2.6685   -4.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    2.0031   -5.2634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0957    2.3838   -5.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.5810   -5.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7486    0.2185   -4.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -1.0717   -4.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.6331   -3.6632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2581   -2.7823   -3.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -3.6776   -2.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2529   -4.9705   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -5.8503   -2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -3.1007   -1.9204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8821   -2.2200   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -2.7013    0.3614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0686   -2.3031    1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524   -2.9062    2.2649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3381   -3.0839    2.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594   -3.9127    2.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -2.1366    3.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1431   -0.8167    2.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    0.0711    3.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8374    0.2337    3.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023    0.7999    4.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
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 90201  1  0
 91202  1  0
 91203  1  0
 92204  1  0
 92205  1  0
 92206  1  0
M  END
Download

3D SDF for HMDB0011909 (Ganglioside GM2 (d18:1/14:0))


  Mrv0541 02241202312D          

 92 95  0  0  1  0            999 V2000
    5.7450   -5.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -6.4043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2538   -6.9334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3956   -7.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1704   -8.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8033   -7.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6614   -6.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -7.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -8.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -8.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -6.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -9.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -9.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -8.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -6.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2623   -7.4740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9635   -7.9086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6905   -7.5187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7164   -6.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0152   -6.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4435   -6.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917   -7.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -8.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -5.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6846  -11.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1575  -11.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4438  -12.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3444  -11.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0581  -10.9805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5851  -10.3457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2989   -9.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857   -9.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9587  -10.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449  -10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180  -11.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9048  -11.3372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600  -11.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559  -12.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088  -10.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042  -12.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -8.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482   -8.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4582   -8.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3983  -10.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1796   -5.0795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1651   -5.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8722   -6.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5938   -5.9295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6083   -5.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9012   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300   -4.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3009   -6.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8577   -7.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7509   -5.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0489   -5.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -4.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4777   -5.0941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1878   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9067   -5.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6166   -4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3355   -5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0456   -4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7644   -5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4744   -4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1934   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9033   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6222   -5.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3321   -4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0511   -5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7610   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4799   -4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4867   -5.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7499   -3.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1900   -4.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3236   -3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6092   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8946   -3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1803   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4657   -3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7513   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0368   -3.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3224   -3.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6078   -3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8934   -3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1789   -3.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4645   -3.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648   -2.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0382   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7526   -3.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
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  6  8  1  1  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  1  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 18  8  1  1  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 43  1  1  0  0  0
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 39 40  1  0  0  0  0
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 47 57  1  0  0  0  0
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 76 89  1  0  0  0  0
 90 89  2  0  0  0  0
 91 78  1  0  0  0  0
 92 91  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011909

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C64H114N2O26/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-42(73)41(66-48(76)30-28-26-24-22-19-16-14-12-10-8-6-2)37-85-61-54(81)53(80)56(46(35-69)87-61)89-62-55(82)59(57(47(36-70)88-62)90-60-40(31-38(3)71)50(77)52(79)45(34-68)86-60)92-64(63(83)84)32-43(74)49(65-39(4)72)58(91-64)51(78)44(75)33-67/h27,29,40-47,49-62,67-70,73-75,77-82H,5-26,28,30-37H2,1-4H3,(H,65,72)(H,66,76)(H,83,84)/b29-27+/t40-,41+,42-,43+,44-,45-,46-,47-,49-,50-,51-,52+,53-,54-,55-,56-,57+,58?,59-,60+,61-,62+,64+/m1/s1

> <INCHI_KEY>
NMOXQSUGENJZRE-IFKIYHPZSA-N

> <FORMULA>
C64H114N2O26

> <MOLECULAR_WEIGHT>
1327.5878

> <EXACT_MASS>
1326.76598183

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
146.4144321195552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.990219284000001

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.861596138850656

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.820121970888407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.616061457312549

> <JCHEM_POLAR_SURFACE_AREA>
449.40000000000003

> <JCHEM_REFRACTIVITY>
327.01490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011909 (Ganglioside GM2 (d18:1/14:0))

HMDB0011909
     RDKit          3D
Ganglioside GM2 (d18:1/14:0)
206209  0  0  0  0  0  0  0  0999 V2000
    7.7337    2.3374    4.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    3.4755    3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    4.5771    4.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    4.1152    5.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    3.6001    4.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    4.7037    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    4.2826    2.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6150    1.3010   -4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    1.2142   -5.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.7806   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    3.4862   -4.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    3.8288   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    2.1019   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    1.6395   -4.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    2.6547   -3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.2917   -6.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    4.4256   -5.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    4.2861   -5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 23 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 33 49  1  0
 49 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  2  0
 52 54  1  0
 51 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 58 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 63 70  1  0
 49 71  1  0
 71 72  1  0
 26 73  1  0
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 18 77  1  0
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 78 79  2  0
 78 80  1  0
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 85 86  1  0
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 90 91  1  0
 91 92  1  0
 75 21  1  0
 71 28  1  0
 44 35  1  0
 70 51  1  0
  1 93  1  0
  1 94  1  0
  1 95  1  0
  2 96  1  0
  2 97  1  0
  3 98  1  0
  3 99  1  0
  4100  1  0
  4101  1  0
  5102  1  0
  5103  1  0
  6104  1  0
  6105  1  0
  7106  1  0
  7107  1  0
  8108  1  0
  8109  1  0
  9110  1  0
  9111  1  0
 10112  1  0
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 11114  1  0
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 15121  1  0
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 37140  1  1
 38141  1  0
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 47152  1  0
 47153  1  0
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 61162  1  0
 61163  1  0
 61164  1  0
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 71173  1  1
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 89199  1  0
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 90201  1  0
 91202  1  0
 91203  1  0
 92204  1  0
 92205  1  0
 92206  1  0
M  END
Download

PDB for HMDB0011909 (Ganglioside GM2 (d18:1/14:0))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.724 -10.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.989 -11.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.807 -12.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.072 -14.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.518 -14.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.699 -14.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.435 -12.484   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.066 -14.679   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.783 -16.506   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.890 -15.447   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.361 -12.413   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.278  -9.908   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.229 -17.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.494 -18.552   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.410 -16.047   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.162 -11.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.471 -12.412   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.423 -13.951   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.732 -14.763   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.089 -14.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.137 -12.496   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.828 -11.684   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.495 -11.768   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      19.398 -14.847   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.521 -16.625   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.967  -9.827   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.811 -21.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.827 -22.201   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.362 -23.645   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      19.310 -21.941   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      18.775 -20.497   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.759 -19.312   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.225 -17.868   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.707 -17.608   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.723 -18.793   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.257 -20.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.274 -21.422   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.756 -21.163   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.739 -22.388   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.291 -23.881   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.203 -19.670   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.808 -22.867   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.300 -16.378   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.450 -15.271   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      19.522 -16.336   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.277 -19.571   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.549  -8.688   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.869  -9.482   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.842 -11.021   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.161 -11.815   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.508 -11.068   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.535  -9.529   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      22.216  -8.735   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      24.883  -8.782   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.828 -11.862   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.134 -13.355   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.202  -9.435   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      26.225  -9.538   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.550  -8.753   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.892  -9.509   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      30.217  -8.725   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.559  -9.480   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.884  -8.696   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.226  -9.451   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.552  -8.667   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.894  -9.422   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      38.219  -8.638   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.561  -9.393   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      40.886  -8.609   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      42.228  -9.364   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      43.553  -8.580   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      44.895  -9.336   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      46.221  -8.551   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      47.562  -9.307   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      28.909 -11.049   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0      27.533  -7.213   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      48.888  -8.522   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      43.537  -7.219   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      42.204  -6.448   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      40.870  -7.218   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      39.537  -6.448   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      38.203  -7.217   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      36.869  -6.447   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      35.535  -7.216   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      34.202  -6.446   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      32.868  -7.215   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      31.534  -6.445   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      30.201  -7.214   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      28.867  -6.444   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      28.868  -4.904   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      44.871  -6.449   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      46.205  -7.220   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    2    6                                                       
CONECT    8    6   18                                                       
CONECT    9    5   13                                                       
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   26                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19    8                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   17   21                                                       
CONECT   23   21   49                                                       
CONECT   24   20                                                            
CONECT   25   19   34                                                       
CONECT   26   16                                                            
CONECT   27   28                                                            
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43   25                                             
CONECT   35   34   36                                                       
CONECT   36   31   35   37                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   34   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   32                                                            
CONECT   47   48   57                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   23                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   48   52                                                       
CONECT   54   52   58                                                       
CONECT   55   51                                                            
CONECT   56   50                                                            
CONECT   57   47                                                            
CONECT   58   54   59                                                       
CONECT   59   58   60   76                                                  
CONECT   60   59   61   75                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   77                                                       
CONECT   75   60                                                            
CONECT   76   59   89                                                       
CONECT   77   74                                                            
CONECT   78   79   91                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   76   90                                                  
CONECT   90   89                                                            
CONECT   91   78   92                                                       
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END
Download

3D PDB for HMDB0011909 (Ganglioside GM2 (d18:1/14:0))

COMPND    HMDB0011909
HETATM    1  C1  UNL     1       7.734   2.337   4.771  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.315   3.476   3.864  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.627   4.577   4.643  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.392   4.115   5.326  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.304   3.600   4.410  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.843   4.704   3.490  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.759   4.283   2.560  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.239   3.208   1.636  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.106   2.766   0.736  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.549   3.911  -0.029  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.393   3.500  -0.967  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.088   4.807  -1.554  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.237   4.601  -2.458  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.987   3.827  -3.661  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.565   2.668  -4.004  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.225   2.003  -5.263  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.096   2.384  -5.925  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.645   0.581  -5.417  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.749   0.218  -4.412  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.128  -1.072  -4.673  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.924  -1.633  -3.663  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.258  -2.782  -3.304  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.909  -3.678  -2.538  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.253  -4.970  -3.266  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.930  -5.850  -2.402  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.197  -3.101  -1.920  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.882  -2.220  -0.921  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.863  -2.701   0.361  1.00  0.00           C  
HETATM   29  O6  UNL     1      -6.069  -2.303   1.000  1.00  0.00           O  
HETATM   30  C24 UNL     1      -6.052  -2.906   2.265  1.00  0.00           C  
HETATM   31  C25 UNL     1      -7.338  -3.084   2.937  1.00  0.00           C  
HETATM   32  O7  UNL     1      -8.159  -3.913   2.134  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.990  -2.137   3.070  1.00  0.00           C  
HETATM   34  O8  UNL     1      -5.143  -0.817   2.630  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.392   0.071   3.625  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.837   0.234   3.734  1.00  0.00           O  
HETATM   37  C28 UNL     1      -7.102   0.800   4.970  1.00  0.00           C  
HETATM   38  C29 UNL     1      -8.248   1.752   4.825  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.064   2.782   3.942  1.00  0.00           O  
HETATM   40  C30 UNL     1      -5.944   1.308   5.741  1.00  0.00           C  
HETATM   41  O11 UNL     1      -6.457   2.264   6.657  1.00  0.00           O  
HETATM   42  C31 UNL     1      -4.872   2.010   4.955  1.00  0.00           C  
HETATM   43  O12 UNL     1      -5.032   3.382   4.940  1.00  0.00           O  
HETATM   44  C32 UNL     1      -4.852   1.450   3.527  1.00  0.00           C  
HETATM   45  C33 UNL     1      -3.565   1.648   2.835  1.00  0.00           C  
HETATM   46  C34 UNL     1      -2.375   1.001   3.354  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.120   1.102   2.528  1.00  0.00           C  
HETATM   48  O13 UNL     1      -2.340   0.394   4.395  1.00  0.00           O  
HETATM   49  C36 UNL     1      -3.679  -2.682   2.550  1.00  0.00           C  
HETATM   50  O14 UNL     1      -2.579  -2.358   3.232  1.00  0.00           O  
HETATM   51  C37 UNL     1      -1.683  -3.299   3.663  1.00  0.00           C  
HETATM   52  C38 UNL     1      -2.329  -4.343   4.574  1.00  0.00           C  
HETATM   53  O15 UNL     1      -1.699  -5.322   5.014  1.00  0.00           O  
HETATM   54  O16 UNL     1      -3.651  -4.232   4.948  1.00  0.00           O  
HETATM   55  C39 UNL     1      -0.681  -2.633   4.619  1.00  0.00           C  
HETATM   56  C40 UNL     1       0.596  -3.436   4.562  1.00  0.00           C  
HETATM   57  O17 UNL     1       1.511  -3.036   5.536  1.00  0.00           O  
HETATM   58  C41 UNL     1       1.143  -3.177   3.162  1.00  0.00           C  
HETATM   59  N1  UNL     1       2.500  -3.535   2.967  1.00  0.00           N  
HETATM   60  C42 UNL     1       3.442  -2.498   2.565  1.00  0.00           C  
HETATM   61  C43 UNL     1       4.868  -2.843   2.360  1.00  0.00           C  
HETATM   62  O18 UNL     1       3.047  -1.321   2.397  1.00  0.00           O  
HETATM   63  C44 UNL     1       0.138  -3.757   2.221  1.00  0.00           C  
HETATM   64  C45 UNL     1       0.644  -4.927   1.392  1.00  0.00           C  
HETATM   65  O19 UNL     1      -0.288  -4.968   0.291  1.00  0.00           O  
HETATM   66  C46 UNL     1       0.419  -6.252   2.067  1.00  0.00           C  
HETATM   67  O20 UNL     1       1.193  -6.520   3.163  1.00  0.00           O  
HETATM   68  C47 UNL     1       0.455  -7.407   1.078  1.00  0.00           C  
HETATM   69  O21 UNL     1      -0.322  -7.110  -0.009  1.00  0.00           O  
HETATM   70  O22 UNL     1      -1.095  -4.029   2.688  1.00  0.00           O  
HETATM   71  C48 UNL     1      -3.670  -2.204   1.075  1.00  0.00           C  
HETATM   72  O23 UNL     1      -2.518  -2.644   0.464  1.00  0.00           O  
HETATM   73  C49 UNL     1      -6.085  -2.535  -2.943  1.00  0.00           C  
HETATM   74  O24 UNL     1      -7.010  -3.417  -3.486  1.00  0.00           O  
HETATM   75  C50 UNL     1      -5.313  -1.927  -4.119  1.00  0.00           C  
HETATM   76  O25 UNL     1      -5.975  -0.742  -4.507  1.00  0.00           O  
HETATM   77  N2  UNL     1      -0.592  -0.394  -5.122  1.00  0.00           N  
HETATM   78  C51 UNL     1       0.442  -0.672  -6.025  1.00  0.00           C  
HETATM   79  O26 UNL     1       0.506  -0.030  -7.107  1.00  0.00           O  
HETATM   80  C52 UNL     1       1.452  -1.701  -5.737  1.00  0.00           C  
HETATM   81  C53 UNL     1       2.774  -1.460  -6.439  1.00  0.00           C  
HETATM   82  C54 UNL     1       3.634  -2.678  -6.181  1.00  0.00           C  
HETATM   83  C55 UNL     1       5.020  -2.560  -6.707  1.00  0.00           C  
HETATM   84  C56 UNL     1       5.828  -1.444  -5.996  1.00  0.00           C  
HETATM   85  C57 UNL     1       5.908  -1.848  -4.581  1.00  0.00           C  
HETATM   86  C58 UNL     1       6.657  -1.118  -3.564  1.00  0.00           C  
HETATM   87  C59 UNL     1       6.362   0.252  -3.137  1.00  0.00           C  
HETATM   88  C60 UNL     1       6.552   1.314  -4.142  1.00  0.00           C  
HETATM   89  C61 UNL     1       6.236   2.693  -3.541  1.00  0.00           C  
HETATM   90  C62 UNL     1       4.830   2.805  -3.078  1.00  0.00           C  
HETATM   91  C63 UNL     1       3.819   2.636  -4.195  1.00  0.00           C  
HETATM   92  C64 UNL     1       3.962   3.671  -5.262  1.00  0.00           C  
HETATM   93  H1  UNL     1       7.863   2.677   5.821  1.00  0.00           H  
HETATM   94  H2  UNL     1       6.945   1.550   4.755  1.00  0.00           H  
HETATM   95  H3  UNL     1       8.684   1.858   4.483  1.00  0.00           H  
HETATM   96  H4  UNL     1       6.713   3.124   3.011  1.00  0.00           H  
HETATM   97  H5  UNL     1       8.251   3.912   3.440  1.00  0.00           H  
HETATM   98  H6  UNL     1       7.334   4.920   5.437  1.00  0.00           H  
HETATM   99  H7  UNL     1       6.397   5.399   3.950  1.00  0.00           H  
HETATM  100  H8  UNL     1       4.967   5.002   5.864  1.00  0.00           H  
HETATM  101  H9  UNL     1       5.562   3.324   6.085  1.00  0.00           H  
HETATM  102  H10 UNL     1       3.426   3.380   5.074  1.00  0.00           H  
HETATM  103  H11 UNL     1       4.564   2.673   3.917  1.00  0.00           H  
HETATM  104  H12 UNL     1       4.736   4.970   2.869  1.00  0.00           H  
HETATM  105  H13 UNL     1       3.608   5.628   4.056  1.00  0.00           H  
HETATM  106  H14 UNL     1       2.440   5.203   1.994  1.00  0.00           H  
HETATM  107  H15 UNL     1       1.908   3.905   3.164  1.00  0.00           H  
HETATM  108  H16 UNL     1       3.602   2.309   2.206  1.00  0.00           H  
HETATM  109  H17 UNL     1       4.072   3.542   0.982  1.00  0.00           H  
HETATM  110  H18 UNL     1       1.319   2.359   1.412  1.00  0.00           H  
HETATM  111  H19 UNL     1       2.505   1.958   0.080  1.00  0.00           H  
HETATM  112  H20 UNL     1       1.125   4.665   0.679  1.00  0.00           H  
HETATM  113  H21 UNL     1       2.277   4.430  -0.672  1.00  0.00           H  
HETATM  114  H22 UNL     1       0.793   2.831  -1.726  1.00  0.00           H  
HETATM  115  H23 UNL     1      -0.379   3.045  -0.318  1.00  0.00           H  
HETATM  116  H24 UNL     1      -0.374   5.451  -0.684  1.00  0.00           H  
HETATM  117  H25 UNL     1       0.800   5.270  -2.084  1.00  0.00           H  
HETATM  118  H26 UNL     1      -1.618   5.625  -2.755  1.00  0.00           H  
HETATM  119  H27 UNL     1      -2.060   4.135  -1.835  1.00  0.00           H  
HETATM  120  H28 UNL     1      -0.255   4.214  -4.380  1.00  0.00           H  
HETATM  121  H29 UNL     1      -2.282   2.261  -3.311  1.00  0.00           H  
HETATM  122  H30 UNL     1      -2.049   2.554  -5.988  1.00  0.00           H  
HETATM  123  H31 UNL     1      -0.133   3.309  -6.270  1.00  0.00           H  
HETATM  124  H32 UNL     1      -1.957   0.387  -6.451  1.00  0.00           H  
HETATM  125  H33 UNL     1      -3.552   0.964  -4.380  1.00  0.00           H  
HETATM  126  H34 UNL     1      -2.281   0.233  -3.388  1.00  0.00           H  
HETATM  127  H35 UNL     1      -3.978  -0.846  -2.880  1.00  0.00           H  
HETATM  128  H36 UNL     1      -3.281  -3.994  -1.685  1.00  0.00           H  
HETATM  129  H37 UNL     1      -3.323  -5.499  -3.549  1.00  0.00           H  
HETATM  130  H38 UNL     1      -4.905  -4.733  -4.113  1.00  0.00           H  
HETATM  131  H39 UNL     1      -5.828  -6.065  -2.790  1.00  0.00           H  
HETATM  132  H40 UNL     1      -5.640  -4.036  -1.464  1.00  0.00           H  
HETATM  133  H41 UNL     1      -4.920  -3.820   0.385  1.00  0.00           H  
HETATM  134  H42 UNL     1      -5.637  -3.947   2.068  1.00  0.00           H  
HETATM  135  H43 UNL     1      -7.915  -2.210   3.211  1.00  0.00           H  
HETATM  136  H44 UNL     1      -7.188  -3.675   3.887  1.00  0.00           H  
HETATM  137  H45 UNL     1      -8.199  -3.512   1.232  1.00  0.00           H  
HETATM  138  H46 UNL     1      -5.126  -2.218   4.154  1.00  0.00           H  
HETATM  139  H47 UNL     1      -5.187  -0.387   4.606  1.00  0.00           H  
HETATM  140  H48 UNL     1      -7.519  -0.061   5.588  1.00  0.00           H  
HETATM  141  H49 UNL     1      -8.503   2.216   5.809  1.00  0.00           H  
HETATM  142  H50 UNL     1      -9.153   1.189   4.488  1.00  0.00           H  
HETATM  143  H51 UNL     1      -8.538   3.636   4.216  1.00  0.00           H  
HETATM  144  H52 UNL     1      -5.517   0.519   6.400  1.00  0.00           H  
HETATM  145  H53 UNL     1      -5.789   2.543   7.317  1.00  0.00           H  
HETATM  146  H54 UNL     1      -3.896   1.776   5.417  1.00  0.00           H  
HETATM  147  H55 UNL     1      -5.831   3.644   5.460  1.00  0.00           H  
HETATM  148  H56 UNL     1      -5.594   2.139   2.996  1.00  0.00           H  
HETATM  149  H57 UNL     1      -3.692   1.300   1.771  1.00  0.00           H  
HETATM  150  H58 UNL     1      -3.426   2.764   2.723  1.00  0.00           H  
HETATM  151  H59 UNL     1      -1.237   0.471   1.612  1.00  0.00           H  
HETATM  152  H60 UNL     1      -0.222   0.863   3.114  1.00  0.00           H  
HETATM  153  H61 UNL     1      -1.072   2.147   2.157  1.00  0.00           H  
HETATM  154  H62 UNL     1      -3.819  -3.799   2.401  1.00  0.00           H  
HETATM  155  H63 UNL     1      -3.892  -3.751   5.823  1.00  0.00           H  
HETATM  156  H64 UNL     1      -1.099  -2.544   5.630  1.00  0.00           H  
HETATM  157  H65 UNL     1      -0.435  -1.605   4.219  1.00  0.00           H  
HETATM  158  H66 UNL     1       0.367  -4.508   4.631  1.00  0.00           H  
HETATM  159  H67 UNL     1       1.044  -3.162   6.405  1.00  0.00           H  
HETATM  160  H68 UNL     1       1.108  -2.022   3.104  1.00  0.00           H  
HETATM  161  H69 UNL     1       2.912  -4.474   3.078  1.00  0.00           H  
HETATM  162  H70 UNL     1       5.467  -2.086   2.934  1.00  0.00           H  
HETATM  163  H71 UNL     1       5.119  -3.808   2.825  1.00  0.00           H  
HETATM  164  H72 UNL     1       5.190  -2.853   1.302  1.00  0.00           H  
HETATM  165  H73 UNL     1      -0.037  -2.887   1.459  1.00  0.00           H  
HETATM  166  H74 UNL     1       1.619  -4.781   0.943  1.00  0.00           H  
HETATM  167  H75 UNL     1      -1.177  -5.088   0.710  1.00  0.00           H  
HETATM  168  H76 UNL     1      -0.646  -6.218   2.441  1.00  0.00           H  
HETATM  169  H77 UNL     1       1.845  -7.239   3.075  1.00  0.00           H  
HETATM  170  H78 UNL     1       1.481  -7.720   0.817  1.00  0.00           H  
HETATM  171  H79 UNL     1      -0.027  -8.276   1.613  1.00  0.00           H  
HETATM  172  H80 UNL     1       0.240  -7.259  -0.814  1.00  0.00           H  
HETATM  173  H81 UNL     1      -3.681  -1.087   1.056  1.00  0.00           H  
HETATM  174  H82 UNL     1      -1.993  -1.941  -0.003  1.00  0.00           H  
HETATM  175  H83 UNL     1      -6.695  -1.706  -2.492  1.00  0.00           H  
HETATM  176  H84 UNL     1      -7.482  -2.916  -4.219  1.00  0.00           H  
HETATM  177  H85 UNL     1      -5.379  -2.623  -4.975  1.00  0.00           H  
HETATM  178  H86 UNL     1      -6.517  -0.869  -5.310  1.00  0.00           H  
HETATM  179  H87 UNL     1      -0.620  -0.886  -4.221  1.00  0.00           H  
HETATM  180  H88 UNL     1       1.075  -2.732  -5.956  1.00  0.00           H  
HETATM  181  H89 UNL     1       1.702  -1.741  -4.637  1.00  0.00           H  
HETATM  182  H90 UNL     1       2.637  -1.402  -7.556  1.00  0.00           H  
HETATM  183  H91 UNL     1       3.230  -0.514  -6.135  1.00  0.00           H  
HETATM  184  H92 UNL     1       3.549  -3.105  -5.184  1.00  0.00           H  
HETATM  185  H93 UNL     1       3.149  -3.483  -6.848  1.00  0.00           H  
HETATM  186  H94 UNL     1       5.011  -2.323  -7.799  1.00  0.00           H  
HETATM  187  H95 UNL     1       5.544  -3.518  -6.575  1.00  0.00           H  
HETATM  188  H96 UNL     1       6.818  -1.475  -6.447  1.00  0.00           H  
HETATM  189  H97 UNL     1       5.292  -0.528  -6.247  1.00  0.00           H  
HETATM  190  H98 UNL     1       4.868  -2.106  -4.163  1.00  0.00           H  
HETATM  191  H99 UNL     1       6.365  -2.910  -4.595  1.00  0.00           H  
HETATM  192  HA0 UNL     1       6.628  -1.808  -2.621  1.00  0.00           H  
HETATM  193  HA1 UNL     1       7.777  -1.241  -3.821  1.00  0.00           H  
HETATM  194  HA2 UNL     1       6.987   0.477  -2.209  1.00  0.00           H  
HETATM  195  HA3 UNL     1       5.311   0.237  -2.720  1.00  0.00           H  
HETATM  196  HA4 UNL     1       7.615   1.301  -4.477  1.00  0.00           H  
HETATM  197  HA5 UNL     1       5.920   1.214  -5.027  1.00  0.00           H  
HETATM  198  HA6 UNL     1       6.925   2.781  -2.655  1.00  0.00           H  
HETATM  199  HA7 UNL     1       6.524   3.486  -4.244  1.00  0.00           H  
HETATM  200  HA8 UNL     1       4.687   3.829  -2.661  1.00  0.00           H  
HETATM  201  HA9 UNL     1       4.621   2.102  -2.236  1.00  0.00           H  
HETATM  202  HB0 UNL     1       3.938   1.639  -4.694  1.00  0.00           H  
HETATM  203  HB1 UNL     1       2.791   2.655  -3.803  1.00  0.00           H  
HETATM  204  HB2 UNL     1       3.856   3.292  -6.298  1.00  0.00           H  
HETATM  205  HB3 UNL     1       3.137   4.426  -5.124  1.00  0.00           H  
HETATM  206  HB4 UNL     1       4.888   4.286  -5.132  1.00  0.00           H  
CONECT    1    2   93   94   95
CONECT    2    3   96   97
CONECT    3    4   98   99
CONECT    4    5  100  101
CONECT    5    6  102  103
CONECT    6    7  104  105
CONECT    7    8  106  107
CONECT    8    9  108  109
CONECT    9   10  110  111
CONECT   10   11  112  113
CONECT   11   12  114  115
CONECT   12   13  116  117
CONECT   13   14  118  119
CONECT   14   15   15  120
CONECT   15   16  121
CONECT   16   17   18  122
CONECT   17  123
CONECT   18   19   77  124
CONECT   19   20  125  126
CONECT   20   21
CONECT   21   22   75  127
CONECT   22   23
CONECT   23   24   26  128
CONECT   24   25  129  130
CONECT   25  131
CONECT   26   27   73  132
CONECT   27   28
CONECT   28   29   71  133
CONECT   29   30
CONECT   30   31   33  134
CONECT   31   32  135  136
CONECT   32  137
CONECT   33   34   49  138
CONECT   34   35
CONECT   35   36   44  139
CONECT   36   37
CONECT   37   38   40  140
CONECT   38   39  141  142
CONECT   39  143
CONECT   40   41   42  144
CONECT   41  145
CONECT   42   43   44  146
CONECT   43  147
CONECT   44   45  148
CONECT   45   46  149  150
CONECT   46   47   48   48
CONECT   47  151  152  153
CONECT   49   50   71  154
CONECT   50   51
CONECT   51   52   55   70
CONECT   52   53   53   54
CONECT   54  155
CONECT   55   56  156  157
CONECT   56   57   58  158
CONECT   57  159
CONECT   58   59   63  160
CONECT   59   60  161
CONECT   60   61   62   62
CONECT   61  162  163  164
CONECT   63   64   70  165
CONECT   64   65   66  166
CONECT   65  167
CONECT   66   67   68  168
CONECT   67  169
CONECT   68   69  170  171
CONECT   69  172
CONECT   71   72  173
CONECT   72  174
CONECT   73   74   75  175
CONECT   74  176
CONECT   75   76  177
CONECT   76  178
CONECT   77   78  179
CONECT   78   79   79   80
CONECT   80   81  180  181
CONECT   81   82  182  183
CONECT   82   83  184  185
CONECT   83   84  186  187
CONECT   84   85  188  189
CONECT   85   86  190  191
CONECT   86   87  192  193
CONECT   87   88  194  195
CONECT   88   89  196  197
CONECT   89   90  198  199
CONECT   90   91  200  201
CONECT   91   92  202  203
CONECT   92  204  205  206
END
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SMILES for HMDB0011909 (Ganglioside GM2 (d18:1/14:0))

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
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INCHI for HMDB0011909 (Ganglioside GM2 (d18:1/14:0))

InChI=1S/C64H114N2O26/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-42(73)41(66-48(76)30-28-26-24-22-19-16-14-12-10-8-6-2)37-85-61-54(81)53(80)56(46(35-69)87-61)89-62-55(82)59(57(47(36-70)88-62)90-60-40(31-38(3)71)50(77)52(79)45(34-68)86-60)92-64(63(83)84)32-43(74)49(65-39(4)72)58(91-64)51(78)44(75)33-67/h27,29,40-47,49-62,67-70,73-75,77-82H,5-26,28,30-37H2,1-4H3,(H,65,72)(H,66,76)(H,83,84)/b29-27+/t40-,41+,42-,43+,44-,45-,46-,47-,49-,50-,51-,52+,53-,54-,55-,56-,57+,58?,59-,60+,61-,62+,64+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxytetradecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateHMDB
Chemical FormulaC64H114N2O26
Average Molecular Weight1327.5878
Monoisotopic Molecular Weight1326.76598183
IUPAC Name(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C64H114N2O26/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-42(73)41(66-48(76)30-28-26-24-22-19-16-14-12-10-8-6-2)37-85-61-54(81)53(80)56(46(35-69)87-61)89-62-55(82)59(57(47(36-70)88-62)90-60-40(31-38(3)71)50(77)52(79)45(34-68)86-60)92-64(63(83)84)32-43(74)49(65-39(4)72)58(91-64)51(78)44(75)33-67/h27,29,40-47,49-62,67-70,73-75,77-82H,5-26,28,30-37H2,1-4H3,(H,65,72)(H,66,76)(H,83,84)/b29-27+/t40-,41+,42-,43+,44-,45-,46-,47-,49-,50-,51-,52+,53-,54-,55-,56-,57+,58?,59-,60+,61-,62+,64+/m1/s1
InChI KeyNMOXQSUGENJZRE-IFKIYHPZSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGangliosides
Alternative Parents
Substituents
  • Neuaca2-3galb1-4glcb-cer_backbone
  • Glycosyl-n-acylsphingosine
  • Oligosaccharide
  • N-acylneuraminic acid
  • N-acylneuraminic acid or derivatives
  • Neuraminic acid
  • Fatty acyl glycoside
  • C-glucuronide
  • Alkyl glycoside
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Fatty amide
  • Fatty acyl
  • Pyran
  • Oxane
  • N-acyl-amine
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketone
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.35ALOGPS
logP2.99ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.82ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area449.4 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity327.01 m³·mol⁻¹ChemAxon
Polarizability146.41 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+329.5830932474
DeepCCS[M-H]-327.85630932474
DeepCCS[M-2H]-362.51630932474
DeepCCS[M+Na]+336.05930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/14:0) 10V, Negative-QTOFsplash10-004r-5095000000-dda0b2093a158b41a9e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/14:0) 20V, Negative-QTOFsplash10-0kx0-2092002000-4f791ebba62242be21d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/14:0) 40V, Negative-QTOFsplash10-00ou-5093201100-2cf056036db47156a7dc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/14:0) 10V, Positive-QTOFsplash10-056u-1129402000-a73aa83e14cb6391d9bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/14:0) 20V, Positive-QTOFsplash10-0uk9-0191102000-09b7c0889efad226dffd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/14:0) 40V, Positive-QTOFsplash10-009i-6682900000-6e2e4b64065bf747f9212021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028578
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481185
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. 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 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Alpha-N-acetylneuraminide alpha-2,8-sialyltransferase
General function:
Involved in sialyltransferase activity
Specific function:
Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
Gene Name:
ST8SIA1
Uniprot ID:
Q92185
Molecular weight:
40518.655
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
2. Sialidase-3
General function:
Involved in exo-alpha-sialidase activity
Specific function:
Plays a role in modulating the ganglioside content of the lipid bilayer at the level of membrane-bound sialyl glycoconjugates
Gene Name:
NEU3
Uniprot ID:
Q9UQ49
Molecular weight:
48251.5
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
3. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
4. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
5. Lactosylceramide alpha-2,3-sialyltransferase
General function:
Involved in sialyltransferase activity
Specific function:
Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
Gene Name:
ST3GAL5
Uniprot ID:
Q9UNP4
Molecular weight:
45584.69
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
6. Beta-1,4 N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Involved in the biosynthesis of gangliosides GM2, GD2 and GA2.
Gene Name:
B4GALNT1
Uniprot ID:
Q00973
Molecular weight:
58881.78
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGH
Uniprot ID:
Q14442
Molecular weight:
21080.415
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGP
Uniprot ID:
P57054
Molecular weight:
18089.055

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

Show all enzymes and transporters