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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (46) Show 46 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:06 UTC

HMDB ID

HMDB0000770

Secondary Accession Numbers

HMDB00770

Metabolite Identification

Common Name

N-Glycoloylganglioside GM2

Description

N-Glycoloylganglioside GM2 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 AII 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.

Structure

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


  Mrv1652305231920032D          

 52 52  0  0  1  0            999 V2000
   12.5594  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -15.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5594  -18.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -18.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305  -19.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -14.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2739  -14.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -15.8022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2739  -15.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5594  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -8.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -9.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4185  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607   -7.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318   -9.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1329  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607   -7.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318  -10.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8474  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751   -6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -10.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5619  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751   -5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -11.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2763  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896   -5.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -12.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9907  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -12.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7053  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040   -4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -16.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -13.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4197  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8449  -17.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4161  -17.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8449  -17.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4161  -17.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1305  -18.2772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9884  -14.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 47  1  1  1  0  0  0
 10  2  1  6  0  0  0
  3 43  1  0  0  0  0
 49  4  1  6  0  0  0
 50  5  1  6  0  0  0
 51  6  1  1  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 52  2  0  0  0  0
 11  9  1  6  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 48 43  1  1  0  0  0
 44 52  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0000770
     RDKit          3D
N-Glycoloylganglioside GM2
137137  0  0  0  0  0  0  0  0999 V2000
   13.6453   -0.3594    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.4003   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128    0.3693   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    1.0892   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6787    2.5052   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587    3.4896   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    3.7835    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535    2.7268    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632    3.0754    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    3.0864    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    3.9394    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    3.8310   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    2.3838   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.2946   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.8340   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.1208    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -1.3262    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.7011   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -1.1529   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.7015   -0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -3.0882   -1.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -4.1652   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -5.3058   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -5.8852   -1.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1049   -7.0892   -1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -7.4517   -2.7910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1108   -8.2681   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -7.5445   -3.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -8.2129   -2.8877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9157   -7.9751   -4.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -7.8328   -1.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7692   -8.5163   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -6.3444   -1.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8881   -5.6509   -2.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -1.8891   -1.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3806   -2.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -1.1344   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    0.0507   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    0.9241    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.3360    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -0.2015    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.9421   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    0.6058   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    0.1931   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196    1.3188    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3425    2.5794   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6781    3.7171    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8780    3.3882    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1070    4.6103    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3066    4.3861    3.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4612    5.6477    4.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2008    5.7697    5.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6770    0.0287    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5887   -1.4542    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3649   -0.1557    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0313    1.4581   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6874   -0.1024   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2526    0.6574    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252   -0.7233   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865    0.5635   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    0.8010   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716    2.8331   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6768    2.5179   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6838    3.3311    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0341    4.4913   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753    4.5900    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618    4.3674    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0003    2.4583    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491    1.7765    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    4.0550    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    2.2769    3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275    3.1747    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818    1.9839    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    3.5473   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885    5.0090    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    4.2178    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.4939   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    1.8522   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    1.8989    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    2.7759   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    2.8143   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.8280   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    0.4458   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.6314    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    0.2190    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -1.6523    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -1.8893   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -3.1429    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -3.3687   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -4.4272   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -3.8153    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -5.3289   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -6.4980   -3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -9.2559   -2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -8.4208   -4.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -7.4928   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -9.3059   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -7.9044   -4.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -8.0982   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -8.0891    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -6.2478   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -5.1633   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.2334   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -1.7392   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.8247    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.7724    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    0.6567   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -0.2819   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    1.3308    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    1.8431   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -0.3993    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    1.1771    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -1.0754   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -0.5061    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    1.8017    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591    1.2241   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7530    1.3655   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1796   -0.3056   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5010    0.0435   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424   -0.6963    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2490    1.5004    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9331    0.9865    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1074    2.4274   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4303    2.9345   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7707    3.9168    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8812    4.6310    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6745    2.4989    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7503    3.2387    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1652    4.7535    3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3056    5.4493    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1926    4.2914    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1536    3.4841    4.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4630    6.4892    3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3875    5.5756    4.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4769    6.5229    4.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6963    4.7831    5.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4751    6.1250    6.1024 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
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  6  7  1  0
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  9 10  1  0
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 12 13  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  2  0
 18 20  1  0
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 32100  1  0
 33101  1  1
 34102  1  0
 35103  1  6
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 52135  1  0
 52136  1  0
 52137  1  0
M  END


  Mrv1652305231920032D          

 52 52  0  0  1  0            999 V2000
   12.5594  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -15.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5594  -18.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -18.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305  -19.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305  -16.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -14.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2739  -14.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -15.8022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2739  -15.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5594  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -8.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -9.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4185  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607   -7.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318   -9.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1329  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5607   -7.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318  -10.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8474  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751   -6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -10.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5619  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2751   -5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173  -11.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2763  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896   -5.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -12.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9907  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028  -12.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7053  -15.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040   -4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7015  -16.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884  -13.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4197  -15.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8449  -17.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4161  -17.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8449  -17.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4161  -17.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1305  -18.2772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9884  -14.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 47  1  1  1  0  0  0
 10  2  1  6  0  0  0
  3 43  1  0  0  0  0
 49  4  1  6  0  0  0
 50  5  1  6  0  0  0
 51  6  1  1  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 52  2  0  0  0  0
 11  9  1  6  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 48 43  1  1  0  0  0
 44 52  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000770

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37-,38+,40+,41-,42+,43+/m0/s1

> <INCHI_KEY>
SYMIJCRAJBNLEL-YPQBUIQASA-N

> <FORMULA>
C43H85NO8

> <MOLECULAR_WEIGHT>
744.1369

> <EXACT_MASS>
743.627518701

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
95.72465997273954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanamide

> <ALOGPS_LOGP>
8.25

> <JCHEM_LOGP>
10.634239689666668

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.071169926754877

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191471743671366

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0432406014040918

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
211.0294

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000770
     RDKit          3D
N-Glycoloylganglioside GM2
137137  0  0  0  0  0  0  0  0999 V2000
   13.6453   -0.3594    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.4003   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128    0.3693   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    1.0892   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6787    2.5052   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587    3.4896   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    3.7835    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535    2.7268    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632    3.0754    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    3.0864    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    3.9394    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    3.8310   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    2.3838   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.2946   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.8340   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.1208    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -1.3262    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.7011   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -1.1529   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.7015   -0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -3.0882   -1.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -4.1652   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -5.3058   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -5.8852   -1.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1049   -7.0892   -1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -7.4517   -2.7910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1108   -8.2681   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -7.5445   -3.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -8.2129   -2.8877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9157   -7.9751   -4.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -7.8328   -1.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7692   -8.5163   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -6.3444   -1.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8881   -5.6509   -2.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -1.8891   -1.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3806   -2.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -1.1344   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    0.0507   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    0.9241    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.3360    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -0.2015    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.9421   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    0.6058   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  O   UNK     0      23.444 -31.037   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.112 -31.037   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.109 -29.497   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      23.444 -34.117   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      18.109 -34.117   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      20.777 -35.657   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.777 -31.037   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      27.445 -27.187   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      24.778 -27.187   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      26.112 -29.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.778 -28.727   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.444 -29.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.445 -28.727   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.779 -29.497   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.113 -28.727   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.446 -29.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.780 -28.727   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.114 -29.497   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.447 -28.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.781 -29.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.446 -15.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.446 -17.178   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.115 -28.727   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.780 -14.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.113 -17.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.448 -29.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.780 -13.328   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.113 -19.488   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.782 -28.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.114 -12.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.779 -20.257   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.116 -29.497   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.114 -11.018   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.779 -21.798   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.449 -28.727   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.447 -10.248   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.445 -22.567   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.783 -29.497   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.447  -8.708   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.445 -24.107   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      46.117 -28.727   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.781  -7.938   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.109 -31.037   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.112 -24.877   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.450 -29.497   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.781  -6.398   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.110 -31.807   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.443 -31.807   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.110 -33.347   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.443 -33.347   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.777 -34.117   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.112 -26.417   0.000  0.00  0.00           C+0
CONECT    1   12   47                                                       
CONECT    2   10                                                            
CONECT    3   43                                                            
CONECT    4   49                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7   47   48                                                       
CONECT    8   52                                                            
CONECT    9   11   52                                                       
CONECT   10    2   11   13                                                  
CONECT   11    9   10   12                                                  
CONECT   12    1   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   23                                                       
CONECT   21   22   24                                                       
CONECT   22   21   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   44                                                       
CONECT   41   38   45                                                       
CONECT   42   39   46                                                       
CONECT   43    3   48                                                       
CONECT   44   40   52                                                       
CONECT   45   41                                                            
CONECT   46   42                                                            
CONECT   47    1    7   49                                                  
CONECT   48    7   43   50                                                  
CONECT   49    4   47   51                                                  
CONECT   50    5   48   51                                                  
CONECT   51    6   49   50                                                  
CONECT   52    8    9   44                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

COMPND    HMDB0000770
HETATM    1  C1  UNL     1      13.645  -0.359   0.226  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.738   0.400  -0.736  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.313   0.369  -0.173  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.372   1.089  -1.104  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.679   2.505  -1.358  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.759   3.490  -0.278  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.616   3.784   0.611  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.154   2.727   1.521  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.963   3.075   2.348  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.674   3.086   1.616  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.496   3.939   0.444  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.021   3.831  -0.048  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.733   2.384  -0.320  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.362   2.295  -0.960  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.032   0.834  -1.210  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.870   0.121   0.067  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.561  -1.326   0.066  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.370  -1.701  -0.707  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.130  -1.153  -1.788  1.00  0.00           O  
HETATM   20  N1  UNL     1       0.460  -2.702  -0.229  1.00  0.00           N  
HETATM   21  C19 UNL     1      -0.690  -3.088  -1.004  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.438  -4.165  -0.339  1.00  0.00           C  
HETATM   23  O2  UNL     1      -0.707  -5.306  -0.153  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.308  -5.885  -1.327  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.105  -7.089  -1.448  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.978  -7.452  -2.791  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.111  -8.268  -3.319  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.320  -7.545  -3.210  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.348  -8.213  -2.888  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.916  -7.975  -4.121  1.00  0.00           O  
HETATM   31  C25 UNL     1       1.232  -7.833  -1.718  1.00  0.00           C  
HETATM   32  O6  UNL     1       0.769  -8.516  -0.580  1.00  0.00           O  
HETATM   33  C26 UNL     1       1.113  -6.344  -1.377  1.00  0.00           C  
HETATM   34  O7  UNL     1       1.888  -5.651  -2.281  1.00  0.00           O  
HETATM   35  C27 UNL     1      -1.573  -1.889  -1.342  1.00  0.00           C  
HETATM   36  O8  UNL     1      -2.683  -2.381  -2.085  1.00  0.00           O  
HETATM   37  C28 UNL     1      -2.079  -1.134  -0.159  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.884   0.051  -0.667  1.00  0.00           C  
HETATM   39  C30 UNL     1      -3.469   0.924   0.364  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.490   0.336   1.267  1.00  0.00           C  
HETATM   41  C32 UNL     1      -5.695  -0.201   0.485  1.00  0.00           C  
HETATM   42  C33 UNL     1      -6.244   0.942  -0.331  1.00  0.00           C  
HETATM   43  C34 UNL     1      -7.455   0.606  -1.135  1.00  0.00           C  
HETATM   44  C35 UNL     1      -8.649   0.193  -0.295  1.00  0.00           C  
HETATM   45  C36 UNL     1      -9.020   1.319   0.662  1.00  0.00           C  
HETATM   46  C37 UNL     1      -9.342   2.579  -0.111  1.00  0.00           C  
HETATM   47  C38 UNL     1      -9.678   3.717   0.812  1.00  0.00           C  
HETATM   48  C39 UNL     1     -10.878   3.388   1.644  1.00  0.00           C  
HETATM   49  C40 UNL     1     -11.107   4.610   2.544  1.00  0.00           C  
HETATM   50  C41 UNL     1     -12.307   4.386   3.410  1.00  0.00           C  
HETATM   51  C42 UNL     1     -12.461   5.648   4.271  1.00  0.00           C  
HETATM   52  C43 UNL     1     -11.201   5.770   5.087  1.00  0.00           C  
HETATM   53  H1  UNL     1      14.677   0.029   0.057  1.00  0.00           H  
HETATM   54  H2  UNL     1      13.589  -1.454   0.013  1.00  0.00           H  
HETATM   55  H3  UNL     1      13.365  -0.156   1.283  1.00  0.00           H  
HETATM   56  H4  UNL     1      13.031   1.458  -0.770  1.00  0.00           H  
HETATM   57  H5  UNL     1      12.687  -0.102  -1.716  1.00  0.00           H  
HETATM   58  H6  UNL     1      11.253   0.657   0.872  1.00  0.00           H  
HETATM   59  H7  UNL     1      11.025  -0.723  -0.235  1.00  0.00           H  
HETATM   60  H8  UNL     1      10.586   0.564  -2.126  1.00  0.00           H  
HETATM   61  H9  UNL     1       9.342   0.801  -0.909  1.00  0.00           H  
HETATM   62  H10 UNL     1       9.972   2.833  -2.192  1.00  0.00           H  
HETATM   63  H11 UNL     1      11.677   2.518  -1.938  1.00  0.00           H  
HETATM   64  H12 UNL     1      11.684   3.331   0.379  1.00  0.00           H  
HETATM   65  H13 UNL     1      11.034   4.491  -0.767  1.00  0.00           H  
HETATM   66  H14 UNL     1      10.075   4.590   1.352  1.00  0.00           H  
HETATM   67  H15 UNL     1       8.862   4.367   0.090  1.00  0.00           H  
HETATM   68  H16 UNL     1      10.000   2.458   2.222  1.00  0.00           H  
HETATM   69  H17 UNL     1       8.849   1.777   0.978  1.00  0.00           H  
HETATM   70  H18 UNL     1       8.124   4.055   2.904  1.00  0.00           H  
HETATM   71  H19 UNL     1       7.928   2.277   3.164  1.00  0.00           H  
HETATM   72  H20 UNL     1       5.828   3.175   2.372  1.00  0.00           H  
HETATM   73  H21 UNL     1       6.482   1.984   1.248  1.00  0.00           H  
HETATM   74  H22 UNL     1       7.032   3.547  -0.478  1.00  0.00           H  
HETATM   75  H23 UNL     1       6.688   5.009   0.611  1.00  0.00           H  
HETATM   76  H24 UNL     1       4.413   4.218   0.800  1.00  0.00           H  
HETATM   77  H25 UNL     1       4.859   4.494  -0.912  1.00  0.00           H  
HETATM   78  H26 UNL     1       5.499   1.852  -0.898  1.00  0.00           H  
HETATM   79  H27 UNL     1       4.700   1.899   0.701  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.591   2.776  -0.295  1.00  0.00           H  
HETATM   81  H29 UNL     1       3.396   2.814  -1.933  1.00  0.00           H  
HETATM   82  H30 UNL     1       2.092   0.828  -1.833  1.00  0.00           H  
HETATM   83  H31 UNL     1       3.891   0.446  -1.829  1.00  0.00           H  
HETATM   84  H32 UNL     1       2.067   0.631   0.684  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.814   0.219   0.706  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.458  -1.652   1.145  1.00  0.00           H  
HETATM   87  H35 UNL     1       3.472  -1.889  -0.272  1.00  0.00           H  
HETATM   88  H36 UNL     1       0.641  -3.143   0.681  1.00  0.00           H  
HETATM   89  H37 UNL     1      -0.288  -3.369  -2.030  1.00  0.00           H  
HETATM   90  H38 UNL     1      -2.406  -4.427  -0.846  1.00  0.00           H  
HETATM   91  H39 UNL     1      -1.699  -3.815   0.722  1.00  0.00           H  
HETATM   92  H40 UNL     1      -0.573  -5.329  -2.243  1.00  0.00           H  
HETATM   93  H41 UNL     1      -0.897  -6.498  -3.377  1.00  0.00           H  
HETATM   94  H42 UNL     1      -2.203  -9.256  -2.857  1.00  0.00           H  
HETATM   95  H43 UNL     1      -1.940  -8.421  -4.412  1.00  0.00           H  
HETATM   96  H44 UNL     1      -3.615  -7.493  -2.274  1.00  0.00           H  
HETATM   97  H45 UNL     1       0.099  -9.306  -2.823  1.00  0.00           H  
HETATM   98  H46 UNL     1       0.189  -7.904  -4.786  1.00  0.00           H  
HETATM   99  H47 UNL     1       2.262  -8.098  -1.933  1.00  0.00           H  
HETATM  100  H48 UNL     1       1.083  -8.089   0.255  1.00  0.00           H  
HETATM  101  H49 UNL     1       1.626  -6.248  -0.390  1.00  0.00           H  
HETATM  102  H50 UNL     1       1.327  -5.163  -2.901  1.00  0.00           H  
HETATM  103  H51 UNL     1      -1.039  -1.233  -2.036  1.00  0.00           H  
HETATM  104  H52 UNL     1      -2.890  -1.739  -2.832  1.00  0.00           H  
HETATM  105  H53 UNL     1      -2.722  -1.825   0.448  1.00  0.00           H  
HETATM  106  H54 UNL     1      -1.291  -0.772   0.507  1.00  0.00           H  
HETATM  107  H55 UNL     1      -2.147   0.657  -1.270  1.00  0.00           H  
HETATM  108  H56 UNL     1      -3.634  -0.282  -1.423  1.00  0.00           H  
HETATM  109  H57 UNL     1      -2.655   1.331   1.040  1.00  0.00           H  
HETATM  110  H58 UNL     1      -3.884   1.843  -0.122  1.00  0.00           H  
HETATM  111  H59 UNL     1      -4.109  -0.399   1.986  1.00  0.00           H  
HETATM  112  H60 UNL     1      -4.903   1.177   1.898  1.00  0.00           H  
HETATM  113  H61 UNL     1      -5.418  -1.075  -0.121  1.00  0.00           H  
HETATM  114  H62 UNL     1      -6.464  -0.506   1.251  1.00  0.00           H  
HETATM  115  H63 UNL     1      -6.391   1.802   0.357  1.00  0.00           H  
HETATM  116  H64 UNL     1      -5.459   1.224  -1.102  1.00  0.00           H  
HETATM  117  H65 UNL     1      -7.753   1.365  -1.852  1.00  0.00           H  
HETATM  118  H66 UNL     1      -7.180  -0.306  -1.744  1.00  0.00           H  
HETATM  119  H67 UNL     1      -9.501   0.044  -0.963  1.00  0.00           H  
HETATM  120  H68 UNL     1      -8.442  -0.696   0.288  1.00  0.00           H  
HETATM  121  H69 UNL     1      -8.249   1.500   1.437  1.00  0.00           H  
HETATM  122  H70 UNL     1      -9.933   0.987   1.172  1.00  0.00           H  
HETATM  123  H71 UNL     1     -10.107   2.427  -0.883  1.00  0.00           H  
HETATM  124  H72 UNL     1      -8.430   2.934  -0.686  1.00  0.00           H  
HETATM  125  H73 UNL     1      -8.771   3.917   1.453  1.00  0.00           H  
HETATM  126  H74 UNL     1      -9.881   4.631   0.183  1.00  0.00           H  
HETATM  127  H75 UNL     1     -10.674   2.499   2.245  1.00  0.00           H  
HETATM  128  H76 UNL     1     -11.750   3.239   0.976  1.00  0.00           H  
HETATM  129  H77 UNL     1     -10.165   4.753   3.108  1.00  0.00           H  
HETATM  130  H78 UNL     1     -11.306   5.449   1.821  1.00  0.00           H  
HETATM  131  H79 UNL     1     -13.193   4.291   2.758  1.00  0.00           H  
HETATM  132  H80 UNL     1     -12.154   3.484   4.048  1.00  0.00           H  
HETATM  133  H81 UNL     1     -12.463   6.489   3.518  1.00  0.00           H  
HETATM  134  H82 UNL     1     -13.387   5.576   4.832  1.00  0.00           H  
HETATM  135  H83 UNL     1     -10.477   6.523   4.660  1.00  0.00           H  
HETATM  136  H84 UNL     1     -10.696   4.783   5.211  1.00  0.00           H  
HETATM  137  H85 UNL     1     -11.475   6.125   6.102  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   19   20
CONECT   20   21   88
CONECT   21   22   35   89
CONECT   22   23   90   91
CONECT   23   24
CONECT   24   25   33   92
CONECT   25   26
CONECT   26   27   29   93
CONECT   27   28   94   95
CONECT   28   96
CONECT   29   30   31   97
CONECT   30   98
CONECT   31   32   33   99
CONECT   32  100
CONECT   33   34  101
CONECT   34  102
CONECT   35   36   37  103
CONECT   36  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52  135  136  137
END

HMDB0000770
     RDKit          3D
N-Glycoloylganglioside GM2
137137  0  0  0  0  0  0  0  0999 V2000
   13.6453   -0.3594    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.4003   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128    0.3693   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    1.0892   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6787    2.5052   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587    3.4896   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161    3.7835    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535    2.7268    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632    3.0754    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    3.0864    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    3.9394    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    3.8310   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    2.3838   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.2946   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.8340   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.1208    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -1.3262    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.7011   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -1.1529   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.7015   -0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -3.0882   -1.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -4.1652   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -5.3058   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -5.8852   -1.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1049   -7.0892   -1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -7.4517   -2.7910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1108   -8.2681   -3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -7.5445   -3.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -8.2129   -2.8877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9157   -7.9751   -4.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -7.8328   -1.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7692   -8.5163   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -6.3444   -1.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8881   -5.6509   -2.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -1.8891   -1.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3806   -2.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -1.1344   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    0.0507   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    0.9241    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.3360    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -0.2015    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.9421   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4550    0.6058   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493    0.1931   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196    1.3188    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3425    2.5794   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6781    3.7171    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8780    3.3882    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1070    4.6103    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3066    4.3861    3.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4612    5.6477    4.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2008    5.7697    5.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6770    0.0287    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5887   -1.4542    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3649   -0.1557    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0313    1.4581   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6874   -0.1024   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2526    0.6574    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252   -0.7233   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865    0.5635   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    0.8010   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716    2.8331   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6768    2.5179   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6838    3.3311    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0341    4.4913   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753    4.5900    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618    4.3674    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0003    2.4583    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491    1.7765    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    4.0550    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    2.2769    3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275    3.1747    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4751    6.1250    6.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganglioside aii	HMDB
N-Glycoloyl-ganglioside GM2	HMDB
N-Glycoloyl-GM2	HMDB
NeuGc-GM2	HMDB
N-[(2S,3S)-3-Hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanimidate	HMDB

Chemical Formula

C₄₃H₈₅NO₈

Average Molecular Weight

744.1369

Monoisotopic Molecular Weight

743.627518701

IUPAC Name

N-[(2S,3S)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanamide

Traditional Name

N-[(2S,3S)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37-,38+,40+,41-,42+,43+/m0/s1

InChI Key

SYMIJCRAJBNLEL-YPQBUIQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00051 g/L	ALOGPS
logP	8.25	ALOGPS
logP	10.63	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.71 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	211.03 m³·mol⁻¹	ChemAxon
Polarizability	95.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	287.494	31661259
DarkChem	[M-H]-	273.81	31661259
AllCCS	[M+H]+	292.953	32859911
AllCCS	[M-H]-	284.867	32859911
DeepCCS	[M+H]+	275.787	30932474
DeepCCS	[M-H]-	273.962	30932474
DeepCCS	[M-2H]-	307.369	30932474
DeepCCS	[M+Na]+	281.393	30932474
AllCCS	[M+H]+	293.0	32859911
AllCCS	[M+H-H2O]+	292.9	32859911
AllCCS	[M+NH4]+	293.0	32859911
AllCCS	[M+Na]+	293.0	32859911
AllCCS	[M-H]-	284.9	32859911
AllCCS	[M+Na-2H]-	288.6	32859911
AllCCS	[M+HCOO]-	292.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Glycoloylganglioside GM2	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC	4205.5	Standard polar	33892256
N-Glycoloylganglioside GM2	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC	4936.3	Standard non polar	33892256
N-Glycoloylganglioside GM2	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC	5881.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Glycoloylganglioside GM2 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Glycoloylganglioside GM2 10V, Negative-QTOF	splash10-0006-0000000900-bee4faa9bf515e17d408	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Glycoloylganglioside GM2 20V, Negative-QTOF	splash10-0006-5110034900-2a1a5346081aa4105b58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Glycoloylganglioside GM2 40V, Negative-QTOF	splash10-0pk9-9146020000-ab530060298036935dbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Glycoloylganglioside GM2 10V, Positive-QTOF	splash10-052f-7000050900-1218e90887b4b8572e2a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Glycoloylganglioside GM2 20V, Positive-QTOF	splash10-06r6-9110081500-7652a75532fc12dd16a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Glycoloylganglioside GM2 40V, Positive-QTOF	splash10-052f-9032010000-b4d90ec8bb1244b11d2a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Brain
Neuron

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022233

KNApSAcK ID

Not Available

Chemspider ID

393427

KEGG Compound ID

C01808

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5737

PubChem Compound

445946

PDB ID

GM2

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

Schmidt, Richard; Castro-Palomino, Julio C.; Doll, Andreas; Ritter, Gerd; Old, Lloyd J. Preparation of ganglioside GM2. PCT Int. Appl. (1997), 27 pp. CODEN: PIXXD2 WO 9730061 A1 19970821 CAN 127:248363 AN 1997:568133

Material Safety Data Sheet (MSDS)

Not Available

General References

Cox EV, Robertson-Smith D, Small M, White AM: The excretion of propionate and acetate in vitamin B12 deficiency. Clin Sci. 1968 Aug;35(1):123-34. [PubMed:5679881 ]
Hanibuchi M, Yano S, Nishioka Y, Yanagawa H, Kawano T, Sone S: Therapeutic efficacy of mouse-human chimeric anti-ganglioside GM2 monoclonal antibody against multiple organ micrometastases of human lung cancer in NK cell-depleted SCID mice. Int J Cancer. 1998 Nov 9;78(4):480-5. [PubMed:9797137 ]

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

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

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-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

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

Showing metabocard for N-Glycoloylganglioside GM2 (HMDB0000770)

MOL for HMDB0000770 (N-Glycoloylganglioside GM2)

3D MOL for HMDB0000770 (N-Glycoloylganglioside GM2)

3D SDF for HMDB0000770 (N-Glycoloylganglioside GM2)

3D-SDF for HMDB0000770 (N-Glycoloylganglioside GM2)

PDB for HMDB0000770 (N-Glycoloylganglioside GM2)

3D PDB for HMDB0000770 (N-Glycoloylganglioside GM2)

SMILES for HMDB0000770 (N-Glycoloylganglioside GM2)

INCHI for HMDB0000770 (N-Glycoloylganglioside GM2)

Structure for HMDB0000770 (N-Glycoloylganglioside GM2)

3D Structure for HMDB0000770 (N-Glycoloylganglioside GM2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes