Hmdb loader

Showing metabocard for Ganglioside GM3 (d18:1/12:0) (HMDB0004842)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (48) Show 48 proteinsXML
enzymes (48) Show 48 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-11-30 19:02:44 UTC
HMDB IDHMDB0004842
Secondary Accession Numbers
  • HMDB04842
Metabolite Identification
Common NameGanglioside GM3 (d18:1/12:0)
DescriptionGanglioside GM3 (d18:1/12:0) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GM3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissuesGangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae.
Structure
Data?1582752317
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004842 (Ganglioside GM3 (d18:1/12:0))


  Mrv0541 02231220002D          

 76 78  0  0  1  0            999 V2000
    8.7260   -9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7260   -9.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115   -8.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115  -10.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2970   -9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2970   -9.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7550  -10.9258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7550  -11.7508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0404  -10.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405  -12.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3260  -10.9258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3260  -11.7508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8970  -11.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260  -13.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3260  -14.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -12.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -14.6383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8970  -13.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970  -14.2258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1510  -13.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -15.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385  -12.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635  -14.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635  -12.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825  -14.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825  -15.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681  -15.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970  -15.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825  -12.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1825  -12.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4681  -11.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681  -10.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681  -13.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -12.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -10.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970  -10.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694  -12.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694  -10.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115  -10.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944   -8.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088   -8.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -9.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540  -10.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   -9.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6232   -8.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3328   -9.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0521   -8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616   -9.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4809   -8.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1905   -9.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -8.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6194   -9.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3386   -8.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0482   -9.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7675   -8.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4771   -9.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1964   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9059   -9.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252   -8.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3347   -9.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0541   -8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414   -9.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -7.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3965   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -6.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155   -7.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8254   -7.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5444   -7.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   -7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9733   -7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6831   -7.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4021   -7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1120   -7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8310   -7.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5409   -7.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2599   -7.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  1  0  0  0
 17 21  1  6  0  0  0
 14 22  1  6  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 19 25  1  1  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 18  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 29 33  1  6  0  0  0
 30 13  1  1  0  0  0
 10 22  1  1  0  0  0
 12 34  1  1  0  0  0
 11 35  1  1  0  0  0
 36 35  1  0  0  0  0
  8 37  1  6  0  0  0
  7 38  1  1  0  0  0
  6 38  1  6  0  0  0
  4 39  1  1  0  0  0
  1 40  1  1  0  0  0
  5 41  1  1  0  0  0
 42 41  1  0  0  0  0
 43  2  1  6  0  0  0
 44 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 46 62  1  1  0  0  0
 45 63  1  6  0  0  0
 65 64  2  0  0  0  0
 63 64  1  0  0  0  0
 66 64  1  0  0  0  0
 67 66  1  0  0  0  0
 68 67  1  0  0  0  0
 69 68  1  0  0  0  0
 70 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 71  1  0  0  0  0
 73 72  1  0  0  0  0
 74 73  1  0  0  0  0
 75 74  1  0  0  0  0
 76 75  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004842 (Ganglioside GM3 (d18:1/12:0))

HMDB0004842
     RDKit          3D
Ganglioside GM3 (d18:1/12:0)
172174  0  0  0  0  0  0  0  0999 V2000
    6.0051   -3.4801    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -4.9259    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930   -5.7343    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -5.7885   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -4.5334   -2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881   -3.8924   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4353   -2.6239   -2.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344   -1.8868   -2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144   -0.6498   -3.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    0.2970   -3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    1.5885   -4.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584    2.4575   -3.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043    2.8360   -2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783    3.6346   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    3.1482   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.7392    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8808    5.0550    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773    3.1906   -0.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9037    3.9494   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    3.4034   -1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    4.1486   -2.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1404    4.7027   -2.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    3.7074   -1.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8721    3.3389   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    4.5097    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.5612   -2.6563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2752    1.9701   -2.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.5880   -2.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8983    0.1892   -3.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -0.4277   -3.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8550   -0.6085   -4.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0512   -1.2405   -4.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    0.3903   -2.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8571    1.7218   -2.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.1801   -1.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7540    1.1979   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415    1.0941    0.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7876    2.5531    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024    3.4360    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290    3.0022    2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.4014    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.8436    2.3644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1297   -1.9184    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -0.7835    2.3530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4996   -0.0210    3.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -0.5880    4.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482    0.2172    5.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285   -1.8162    4.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547   -0.3434    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9514   -0.0382    0.9070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3458    1.0928    1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8036   -1.2050    1.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8387   -1.5575    2.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4461   -2.4473    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3682   -2.1842   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011    0.5678    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.0007   -1.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6415   -1.3740   -1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.2030   -3.9947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9285    2.4339   -5.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    3.4425   -3.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    2.1819   -3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    3.2521    1.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.1194    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.0197    1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    2.1654    3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.9461    3.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    1.0307    5.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -0.0731    6.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -1.4043    5.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.5377    6.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -3.8762    5.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -4.1155    5.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -5.4813    4.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -6.5991    5.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -7.9063    4.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -3.1975   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269   -2.9785    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -2.9530    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -5.3517    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -5.0577    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -5.5113    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -6.7985    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -6.5085   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252   -6.3174   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -4.7814   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -3.7704   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592   -4.5814   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   -3.6060   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909   -2.8574   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -1.9714   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5157   -2.5802   -3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0717   -1.6284   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051   -0.9522   -4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964   -0.1690   -3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8731    0.5343   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -0.2039   -3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    1.3433   -5.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194    2.1353   -4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764    1.9626   -3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169    3.3566   -4.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5684    3.5738   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    2.0487   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    4.5623   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    2.1550   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    3.2352    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    5.3035    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.1590   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    4.9889   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    3.9444   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    5.0174   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    4.2042   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.6796   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    2.8763   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    5.3070   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    1.8983   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    0.2882   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -1.4857   -3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    0.3860   -5.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -1.2377   -5.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -2.1983   -4.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171    0.1299   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    2.0466   -3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -0.7676   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    2.8044    3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.0670    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    1.1176    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.0700    3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926   -2.5430    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244   -1.8563    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6531    1.0031    3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4702    0.7480    6.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0481    0.9483    5.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7667   -0.4507    6.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782   -1.2769    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1074    0.0644   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    1.0050    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8702   -0.9628    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5916   -1.1645    3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5231   -2.9412    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2692   -3.1715    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2362   -2.3920   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    0.5079   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6252   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    4.2104   -4.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    2.3783   -5.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    3.9947   -4.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    2.1819   -3.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    4.1386    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.2662    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.0460    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    0.0102    3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    1.0593    4.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.1241    4.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    1.9899    5.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.0083    6.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.0544    6.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -1.5407    4.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.4565    4.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -2.4150    7.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -2.4519    7.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -4.0232    5.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -4.6389    6.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -3.9177    5.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -3.3881    4.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -5.5618    4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -5.5758    3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -6.5172    6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -6.6021    5.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -8.7182    5.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -7.8349    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -8.1834    4.4641 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
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 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
 33 35  1  0
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 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
 44 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 49 56  1  0
 35 57  1  0
 57 58  1  0
 26 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 18 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 61 21  1  0
 57 28  1  0
 56 37  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  2 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
  5 86  1  0
  5 87  1  0
  6 88  1  0
  6 89  1  0
  7 90  1  0
  7 91  1  0
  8 92  1  0
  8 93  1  0
  9 94  1  0
  9 95  1  0
 10 96  1  0
 10 97  1  0
 11 98  1  0
 11 99  1  0
 12100  1  0
 12101  1  0
 13102  1  0
 13103  1  0
 14104  1  0
 15105  1  0
 16106  1  1
 17107  1  0
 18108  1  6
 19109  1  0
 19110  1  0
 21111  1  6
 23112  1  1
 24113  1  0
 24114  1  0
 25115  1  0
 26116  1  1
 28117  1  6
 30118  1  1
 31119  1  0
 31120  1  0
 32121  1  0
 33122  1  1
 34123  1  0
 35124  1  1
 40125  1  0
 41126  1  0
 41127  1  0
 42128  1  1
 43129  1  0
 44130  1  1
 45131  1  0
 47132  1  0
 47133  1  0
 47134  1  0
 49135  1  0
 50136  1  6
 51137  1  0
 52138  1  6
 53139  1  0
 54140  1  0
 54141  1  0
 55142  1  0
 57143  1  1
 58144  1  0
 59145  1  6
 60146  1  0
 61147  1  0
 62148  1  0
 63149  1  0
 66150  1  0
 66151  1  0
 67152  1  0
 67153  1  0
 68154  1  0
 68155  1  0
 69156  1  0
 69157  1  0
 70158  1  0
 70159  1  0
 71160  1  0
 71161  1  0
 72162  1  0
 72163  1  0
 73164  1  0
 73165  1  0
 74166  1  0
 74167  1  0
 75168  1  0
 75169  1  0
 76170  1  0
 76171  1  0
 76172  1  0
M  END
Download

3D SDF for HMDB0004842 (Ganglioside GM3 (d18:1/12:0))


  Mrv0541 02231220002D          

 76 78  0  0  1  0            999 V2000
    8.7260   -9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7260   -9.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115   -8.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115  -10.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2970   -9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2970   -9.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7550  -10.9258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7550  -11.7508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0404  -10.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405  -12.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3260  -10.9258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3260  -11.7508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8970  -11.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260  -13.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3260  -14.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -12.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -14.6383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8970  -13.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970  -14.2258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1510  -13.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -15.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385  -12.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635  -14.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635  -12.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825  -14.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825  -15.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681  -15.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970  -15.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825  -12.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1825  -12.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4681  -11.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681  -10.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681  -13.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -12.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115  -10.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970  -10.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694  -12.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694  -10.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115  -10.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944   -8.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088   -8.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -9.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540  -10.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   -9.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6232   -8.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3328   -9.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0521   -8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616   -9.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4809   -8.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1905   -9.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -8.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6194   -9.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3386   -8.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0482   -9.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7675   -8.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4771   -9.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1964   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9059   -9.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252   -8.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3347   -9.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0541   -8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414   -9.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -7.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3965   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -6.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155   -7.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8254   -7.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5444   -7.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   -7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9733   -7.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6831   -7.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4021   -7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1120   -7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8310   -7.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5409   -7.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2599   -7.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  1  0  0  0
 17 21  1  6  0  0  0
 14 22  1  6  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 19 25  1  1  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 18  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 29 33  1  6  0  0  0
 30 13  1  1  0  0  0
 10 22  1  1  0  0  0
 12 34  1  1  0  0  0
 11 35  1  1  0  0  0
 36 35  1  0  0  0  0
  8 37  1  6  0  0  0
  7 38  1  1  0  0  0
  6 38  1  6  0  0  0
  4 39  1  1  0  0  0
  1 40  1  1  0  0  0
  5 41  1  1  0  0  0
 42 41  1  0  0  0  0
 43  2  1  6  0  0  0
 44 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 46 62  1  1  0  0  0
 45 63  1  6  0  0  0
 65 64  2  0  0  0  0
 63 64  1  0  0  0  0
 66 64  1  0  0  0  0
 67 66  1  0  0  0  0
 68 67  1  0  0  0  0
 69 68  1  0  0  0  0
 70 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 71  1  0  0  0  0
 73 72  1  0  0  0  0
 74 73  1  0  0  0  0
 75 74  1  0  0  0  0
 76 75  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004842

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H96N2O21/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(60)34(55-40(63)27-25-23-21-18-13-11-9-7-5-2)32-71-50-45(67)44(66)47(39(31-58)73-50)74-51-46(68)49(43(65)38(30-57)72-51)76-53(52(69)70)28-36(61)41(54-33(3)59)48(75-53)42(64)37(62)29-56/h24,26,34-39,41-51,56-58,60-62,64-68H,4-23,25,27-32H2,1-3H3,(H,54,59)(H,55,63)(H,69,70)/b26-24+/t34-,35+,36-,37+,38+,39+,41+,42+,43-,44+,45?,46+,47+,48?,49-,50+,51-,53-/m0/s1

> <INCHI_KEY>
WWDJRYLWFWMNJE-MDRDOSMGSA-N

> <FORMULA>
C53H96N2O21

> <MOLECULAR_WEIGHT>
1097.3301

> <EXACT_MASS>
1096.650558144

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
122.54359065066372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.1431752456666713

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.86644871366673

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8378647826445436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326129507222547

> <JCHEM_POLAR_SURFACE_AREA>
373.41

> <JCHEM_REFRACTIVITY>
272.4696

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004842 (Ganglioside GM3 (d18:1/12:0))

HMDB0004842
     RDKit          3D
Ganglioside GM3 (d18:1/12:0)
172174  0  0  0  0  0  0  0  0999 V2000
    6.0051   -3.4801    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -4.9259    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930   -5.7343    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -5.7885   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -4.5334   -2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881   -3.8924   -2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4353   -2.6239   -2.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344   -1.8868   -2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144   -0.6498   -3.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    0.2970   -3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    1.5885   -4.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584    2.4575   -3.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043    2.8360   -2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783    3.6346   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    3.1482   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.7392    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8808    5.0550    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773    3.1906   -0.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9037    3.9494   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    3.4034   -1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    4.1486   -2.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1404    4.7027   -2.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    3.7074   -1.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8721    3.3389   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    4.5097    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.5612   -2.6563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2752    1.9701   -2.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.5880   -2.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8983    0.1892   -3.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -0.4277   -3.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8550   -0.6085   -4.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0512   -1.2405   -4.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    0.3903   -2.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8571    1.7218   -2.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.1801   -1.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7540    1.1979   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415    1.0941    0.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7876    2.5531    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024    3.4360    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290    3.0022    2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.4014    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.8436    2.3644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1297   -1.9184    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -0.7835    2.3530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4996   -0.0210    3.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -0.5880    4.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482    0.2172    5.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285   -1.8162    4.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547   -0.3434    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9514   -0.0382    0.9070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3458    1.0928    1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8036   -1.2050    1.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8387   -1.5575    2.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4461   -2.4473    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3682   -2.1842   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7011    0.5678    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.0007   -1.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6415   -1.3740   -1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.2030   -3.9947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9285    2.4339   -5.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    3.4425   -3.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    2.1819   -3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    3.2521    1.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.1194    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.0197    1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    2.1654    3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.9461    3.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    1.0307    5.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -0.0731    6.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -1.4043    5.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.5377    6.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -3.8762    5.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -4.1155    5.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -5.4813    4.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -6.5991    5.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -7.9063    4.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -3.1975   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269   -2.9785    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -2.9530    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -5.3517    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -5.0577    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -5.5113    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -6.7985    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -6.5085   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252   -6.3174   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -4.7814   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -3.7704   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592   -4.5814   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   -3.6060   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909   -2.8574   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -1.9714   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5157   -2.5802   -3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0717   -1.6284   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051   -0.9522   -4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964   -0.1690   -3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8731    0.5343   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -0.2039   -3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    1.3433   -5.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194    2.1353   -4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764    1.9626   -3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169    3.3566   -4.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5684    3.5738   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    2.0487   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    4.5623   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    2.1550   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    3.2352    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    5.3035    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.1590   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    4.9889   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    3.9444   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    5.0174   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    4.2042   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.6796   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    2.8763   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    5.3070   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    1.8983   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    0.2882   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -1.4857   -3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    0.3860   -5.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -1.2377   -5.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -2.1983   -4.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171    0.1299   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    2.0466   -3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292   -0.7676   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    2.8044    3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.0670    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    1.1176    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.0700    3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926   -2.5430    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244   -1.8563    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6531    1.0031    3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4702    0.7480    6.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0481    0.9483    5.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7667   -0.4507    6.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782   -1.2769    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1074    0.0644   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    1.0050    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8702   -0.9628    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5916   -1.1645    3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5231   -2.9412    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2692   -3.1715    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2362   -2.3920   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    0.5079   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6252   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    4.2104   -4.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    2.3783   -5.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    3.9947   -4.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    2.1819   -3.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    4.1386    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.2662    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.0460    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    0.0102    3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    1.0593    4.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.1241    4.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    1.9899    5.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.0083    6.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.0544    6.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -1.5407    4.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.4565    4.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -2.4150    7.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -2.4519    7.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -4.0232    5.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -4.6389    6.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -3.9177    5.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -3.3881    4.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -5.5618    4.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -5.5758    3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -6.5172    6.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -6.6021    5.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -8.7182    5.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -7.8349    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -8.1834    4.4641 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
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 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
 33 35  1  0
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 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
 44 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 49 56  1  0
 35 57  1  0
 57 58  1  0
 26 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 18 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 61 21  1  0
 57 28  1  0
 56 37  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  2 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
  5 86  1  0
  5 87  1  0
  6 88  1  0
  6 89  1  0
  7 90  1  0
  7 91  1  0
  8 92  1  0
  8 93  1  0
  9 94  1  0
  9 95  1  0
 10 96  1  0
 10 97  1  0
 11 98  1  0
 11 99  1  0
 12100  1  0
 12101  1  0
 13102  1  0
 13103  1  0
 14104  1  0
 15105  1  0
 16106  1  1
 17107  1  0
 18108  1  6
 19109  1  0
 19110  1  0
 21111  1  6
 23112  1  1
 24113  1  0
 24114  1  0
 25115  1  0
 26116  1  1
 28117  1  6
 30118  1  1
 31119  1  0
 31120  1  0
 32121  1  0
 33122  1  1
 34123  1  0
 35124  1  1
 40125  1  0
 41126  1  0
 41127  1  0
 42128  1  1
 43129  1  0
 44130  1  1
 45131  1  0
 47132  1  0
 47133  1  0
 47134  1  0
 49135  1  0
 50136  1  6
 51137  1  0
 52138  1  6
 53139  1  0
 54140  1  0
 54141  1  0
 55142  1  0
 57143  1  1
 58144  1  0
 59145  1  6
 60146  1  0
 61147  1  0
 62148  1  0
 63149  1  0
 66150  1  0
 66151  1  0
 67152  1  0
 67153  1  0
 68154  1  0
 68155  1  0
 69156  1  0
 69157  1  0
 70158  1  0
 70159  1  0
 71160  1  0
 71161  1  0
 72162  1  0
 72163  1  0
 73164  1  0
 73165  1  0
 74166  1  0
 74167  1  0
 75168  1  0
 75169  1  0
 76170  1  0
 76171  1  0
 76172  1  0
M  END
Download

PDB for HMDB0004842 (Ganglioside GM3 (d18:1/12:0))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      16.289 -16.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.289 -18.527   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.955 -16.216   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.955 -19.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.621 -16.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.621 -18.527   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.743 -20.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.743 -21.935   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.409 -19.625   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.409 -22.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.075 -20.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.075 -21.935   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.408 -21.935   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.075 -25.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.075 -26.555   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.741 -24.245   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.741 -27.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.408 -25.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.408 -26.555   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.615 -25.015   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.741 -28.865   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.845 -23.681   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.385 -26.349   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.385 -23.681   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       4.074 -27.325   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.074 -28.865   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.740 -29.635   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.408 -29.635   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.074 -24.245   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.074 -22.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.740 -21.935   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.740 -20.395   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.740 -25.015   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.741 -22.705   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.741 -19.625   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.408 -20.395   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.076 -22.705   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.076 -19.625   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.955 -20.466   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.163 -16.421   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.710 -16.179   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.374 -16.810   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.274 -19.018   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.487 -17.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.830 -16.452   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.155 -17.238   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.497 -16.483   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.822 -17.269   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.164 -16.515   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.489 -17.300   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.832 -16.546   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.156 -17.332   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.499 -16.577   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.823 -17.363   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.166 -16.609   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.491 -17.395   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.833 -16.640   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.158 -17.426   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.500 -16.672   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.825 -17.457   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      41.168 -16.703   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      21.171 -18.091   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      19.909 -14.565   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      21.273 -13.852   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      21.282 -12.313   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      22.616 -14.607   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.941 -13.822   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.283 -14.577   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.608 -13.793   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      27.950 -14.548   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      29.275 -13.763   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      30.617 -14.519   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      31.942 -13.734   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      33.285 -14.489   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      34.610 -13.705   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      35.952 -14.460   0.000  0.00  0.00           C+0
CONECT    1    2    3   40                                                  
CONECT    2    1    4   43                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6   39                                                  
CONECT    5    3    6   41                                                  
CONECT    6    4    5   38                                                  
CONECT    7    8    9   38                                                  
CONECT    8    7   10   37                                                  
CONECT    9    7   11                                                       
CONECT   10    8   12   22                                                  
CONECT   11    9   12   35                                                  
CONECT   12   10   11   34                                                  
CONECT   13   30                                                            
CONECT   14   15   16   20   22                                             
CONECT   15   14   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   21                                                  
CONECT   18   16   19   29                                                  
CONECT   19   17   18   25                                                  
CONECT   20   14   23   24                                                  
CONECT   21   17                                                            
CONECT   22   14   10                                                       
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   33                                                  
CONECT   30   29   31   13                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   29                                                            
CONECT   34   12                                                            
CONECT   35   11   36                                                       
CONECT   36   35                                                            
CONECT   37    8                                                            
CONECT   38    7    6                                                       
CONECT   39    4                                                            
CONECT   40    1   44                                                       
CONECT   41    5   42                                                       
CONECT   42   41                                                            
CONECT   43    2                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   63                                                  
CONECT   46   45   47   62                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   46                                                            
CONECT   63   45   64                                                       
CONECT   64   65   63   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END
Download

3D PDB for HMDB0004842 (Ganglioside GM3 (d18:1/12:0))

COMPND    HMDB0004842
HETATM    1  C1  UNL     1       6.005  -3.480   0.496  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.100  -4.926   0.784  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.093  -5.734   0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.976  -5.788  -1.434  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.145  -4.533  -2.201  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.488  -3.892  -2.084  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.435  -2.624  -2.945  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.734  -1.887  -2.920  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.714  -0.650  -3.762  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.657   0.297  -3.277  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.575   1.589  -4.069  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.458   2.458  -3.479  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.704   2.836  -2.062  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.578   3.635  -1.453  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.953   3.148  -0.397  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.846   3.739   0.352  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.881   5.055   0.664  1.00  0.00           O  
HETATM   18  C17 UNL     1       3.477   3.191  -0.044  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.904   3.949  -1.220  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.685   3.403  -1.623  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.051   4.149  -2.612  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.140   4.703  -2.102  1.00  0.00           O  
HETATM   23  C20 UNL     1      -1.036   3.707  -1.696  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.872   3.339  -0.262  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.058   4.510   0.505  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.072   2.561  -2.656  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.275   1.970  -2.619  1.00  0.00           O  
HETATM   28  C23 UNL     1      -2.324   0.588  -2.545  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.898   0.189  -3.721  1.00  0.00           O  
HETATM   30  C24 UNL     1      -4.101  -0.428  -3.530  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.855  -0.608  -4.850  1.00  0.00           C  
HETATM   32  O7  UNL     1      -6.051  -1.241  -4.549  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.941   0.390  -2.593  1.00  0.00           C  
HETATM   34  O8  UNL     1      -4.857   1.722  -2.989  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.388   0.180  -1.172  1.00  0.00           C  
HETATM   36  O9  UNL     1      -4.754   1.198  -0.422  1.00  0.00           O  
HETATM   37  C28 UNL     1      -5.542   1.094   0.715  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.788   2.553   1.027  1.00  0.00           C  
HETATM   39  O10 UNL     1      -5.302   3.436   0.289  1.00  0.00           O  
HETATM   40  O11 UNL     1      -6.529   3.002   2.094  1.00  0.00           O  
HETATM   41  C30 UNL     1      -4.878   0.401   1.849  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.531  -0.844   2.364  1.00  0.00           C  
HETATM   43  O12 UNL     1      -5.130  -1.918   1.576  1.00  0.00           O  
HETATM   44  C32 UNL     1      -7.046  -0.784   2.353  1.00  0.00           C  
HETATM   45  N1  UNL     1      -7.500  -0.021   3.479  1.00  0.00           N  
HETATM   46  C33 UNL     1      -7.781  -0.588   4.743  1.00  0.00           C  
HETATM   47  C34 UNL     1      -8.248   0.217   5.883  1.00  0.00           C  
HETATM   48  O13 UNL     1      -7.629  -1.816   4.900  1.00  0.00           O  
HETATM   49  C35 UNL     1      -7.455  -0.343   0.996  1.00  0.00           C  
HETATM   50  C36 UNL     1      -8.951  -0.038   0.907  1.00  0.00           C  
HETATM   51  O14 UNL     1      -9.346   1.093   1.543  1.00  0.00           O  
HETATM   52  C37 UNL     1      -9.804  -1.205   1.273  1.00  0.00           C  
HETATM   53  O15 UNL     1      -9.839  -1.557   2.594  1.00  0.00           O  
HETATM   54  C38 UNL     1      -9.446  -2.447   0.468  1.00  0.00           C  
HETATM   55  O16 UNL     1      -9.368  -2.184  -0.882  1.00  0.00           O  
HETATM   56  O17 UNL     1      -6.701   0.568   0.377  1.00  0.00           O  
HETATM   57  C39 UNL     1      -2.872  -0.001  -1.293  1.00  0.00           C  
HETATM   58  O18 UNL     1      -2.641  -1.374  -1.298  1.00  0.00           O  
HETATM   59  C40 UNL     1      -0.715   3.203  -3.995  1.00  0.00           C  
HETATM   60  O19 UNL     1      -0.928   2.434  -5.086  1.00  0.00           O  
HETATM   61  C41 UNL     1       0.810   3.442  -3.904  1.00  0.00           C  
HETATM   62  O20 UNL     1       1.393   2.182  -3.845  1.00  0.00           O  
HETATM   63  N2  UNL     1       2.563   3.252   1.086  1.00  0.00           N  
HETATM   64  C42 UNL     1       2.320   2.119   1.910  1.00  0.00           C  
HETATM   65  O21 UNL     1       2.899   1.020   1.699  1.00  0.00           O  
HETATM   66  C43 UNL     1       1.385   2.165   3.052  1.00  0.00           C  
HETATM   67  C44 UNL     1       1.547   0.946   3.952  1.00  0.00           C  
HETATM   68  C45 UNL     1       0.558   1.031   5.065  1.00  0.00           C  
HETATM   69  C46 UNL     1       0.658  -0.073   6.079  1.00  0.00           C  
HETATM   70  C47 UNL     1       0.481  -1.404   5.420  1.00  0.00           C  
HETATM   71  C48 UNL     1       0.584  -2.538   6.421  1.00  0.00           C  
HETATM   72  C49 UNL     1       0.433  -3.876   5.768  1.00  0.00           C  
HETATM   73  C50 UNL     1      -0.856  -4.116   5.072  1.00  0.00           C  
HETATM   74  C51 UNL     1      -0.952  -5.481   4.444  1.00  0.00           C  
HETATM   75  C52 UNL     1      -0.815  -6.599   5.441  1.00  0.00           C  
HETATM   76  C53 UNL     1      -0.909  -7.906   4.686  1.00  0.00           C  
HETATM   77  H1  UNL     1       5.108  -3.198  -0.111  1.00  0.00           H  
HETATM   78  H2  UNL     1       6.927  -2.979   0.149  1.00  0.00           H  
HETATM   79  H3  UNL     1       5.789  -2.953   1.487  1.00  0.00           H  
HETATM   80  H4  UNL     1       5.058  -5.352   0.717  1.00  0.00           H  
HETATM   81  H5  UNL     1       6.347  -5.058   1.879  1.00  0.00           H  
HETATM   82  H6  UNL     1       8.155  -5.511   0.367  1.00  0.00           H  
HETATM   83  H7  UNL     1       6.960  -6.799   0.404  1.00  0.00           H  
HETATM   84  H8  UNL     1       7.771  -6.509  -1.797  1.00  0.00           H  
HETATM   85  H9  UNL     1       6.025  -6.317  -1.686  1.00  0.00           H  
HETATM   86  H10 UNL     1       7.028  -4.781  -3.306  1.00  0.00           H  
HETATM   87  H11 UNL     1       6.355  -3.770  -2.035  1.00  0.00           H  
HETATM   88  H12 UNL     1       9.259  -4.581  -2.529  1.00  0.00           H  
HETATM   89  H13 UNL     1       8.823  -3.606  -1.097  1.00  0.00           H  
HETATM   90  H14 UNL     1       8.191  -2.857  -4.005  1.00  0.00           H  
HETATM   91  H15 UNL     1       7.595  -1.971  -2.579  1.00  0.00           H  
HETATM   92  H16 UNL     1      10.516  -2.580  -3.352  1.00  0.00           H  
HETATM   93  H17 UNL     1      10.072  -1.628  -1.892  1.00  0.00           H  
HETATM   94  H18 UNL     1       9.405  -0.952  -4.807  1.00  0.00           H  
HETATM   95  H19 UNL     1      10.696  -0.169  -3.861  1.00  0.00           H  
HETATM   96  H20 UNL     1       8.873   0.534  -2.240  1.00  0.00           H  
HETATM   97  H21 UNL     1       7.678  -0.204  -3.453  1.00  0.00           H  
HETATM   98  H22 UNL     1       8.289   1.343  -5.104  1.00  0.00           H  
HETATM   99  H23 UNL     1       9.519   2.135  -4.005  1.00  0.00           H  
HETATM  100  H24 UNL     1       6.476   1.963  -3.549  1.00  0.00           H  
HETATM  101  H25 UNL     1       7.417   3.357  -4.143  1.00  0.00           H  
HETATM  102  H26 UNL     1       8.568   3.574  -2.060  1.00  0.00           H  
HETATM  103  H27 UNL     1       8.009   2.049  -1.381  1.00  0.00           H  
HETATM  104  H28 UNL     1       6.294   4.562  -1.859  1.00  0.00           H  
HETATM  105  H29 UNL     1       6.348   2.155  -0.070  1.00  0.00           H  
HETATM  106  H30 UNL     1       4.961   3.235   1.416  1.00  0.00           H  
HETATM  107  H31 UNL     1       4.964   5.304   1.615  1.00  0.00           H  
HETATM  108  H32 UNL     1       3.658   2.159  -0.329  1.00  0.00           H  
HETATM  109  H33 UNL     1       2.694   4.989  -0.861  1.00  0.00           H  
HETATM  110  H34 UNL     1       3.572   3.944  -2.093  1.00  0.00           H  
HETATM  111  H35 UNL     1       1.712   5.017  -2.826  1.00  0.00           H  
HETATM  112  H36 UNL     1      -2.056   4.204  -1.764  1.00  0.00           H  
HETATM  113  H37 UNL     1      -1.743   2.680  -0.004  1.00  0.00           H  
HETATM  114  H38 UNL     1       0.085   2.876  -0.062  1.00  0.00           H  
HETATM  115  H39 UNL     1      -1.040   5.307  -0.071  1.00  0.00           H  
HETATM  116  H40 UNL     1      -0.207   1.898  -2.458  1.00  0.00           H  
HETATM  117  H41 UNL     1      -1.228   0.288  -2.628  1.00  0.00           H  
HETATM  118  H42 UNL     1      -4.005  -1.486  -3.141  1.00  0.00           H  
HETATM  119  H43 UNL     1      -5.063   0.386  -5.290  1.00  0.00           H  
HETATM  120  H44 UNL     1      -4.216  -1.238  -5.503  1.00  0.00           H  
HETATM  121  H45 UNL     1      -6.056  -2.198  -4.805  1.00  0.00           H  
HETATM  122  H46 UNL     1      -6.017   0.130  -2.640  1.00  0.00           H  
HETATM  123  H47 UNL     1      -5.697   2.047  -3.424  1.00  0.00           H  
HETATM  124  H48 UNL     1      -4.829  -0.768  -0.833  1.00  0.00           H  
HETATM  125  H49 UNL     1      -6.130   2.804   3.021  1.00  0.00           H  
HETATM  126  H50 UNL     1      -3.838   0.067   1.636  1.00  0.00           H  
HETATM  127  H51 UNL     1      -4.797   1.118   2.710  1.00  0.00           H  
HETATM  128  H52 UNL     1      -5.145  -1.070   3.385  1.00  0.00           H  
HETATM  129  H53 UNL     1      -5.893  -2.543   1.484  1.00  0.00           H  
HETATM  130  H54 UNL     1      -7.324  -1.856   2.604  1.00  0.00           H  
HETATM  131  H55 UNL     1      -7.653   1.003   3.412  1.00  0.00           H  
HETATM  132  H56 UNL     1      -7.470   0.748   6.437  1.00  0.00           H  
HETATM  133  H57 UNL     1      -9.048   0.948   5.618  1.00  0.00           H  
HETATM  134  H58 UNL     1      -8.767  -0.451   6.643  1.00  0.00           H  
HETATM  135  H59 UNL     1      -7.378  -1.277   0.344  1.00  0.00           H  
HETATM  136  H60 UNL     1      -9.107   0.064  -0.232  1.00  0.00           H  
HETATM  137  H61 UNL     1     -10.290   1.005   1.824  1.00  0.00           H  
HETATM  138  H62 UNL     1     -10.870  -0.963   0.992  1.00  0.00           H  
HETATM  139  H63 UNL     1     -10.592  -1.165   3.089  1.00  0.00           H  
HETATM  140  H64 UNL     1      -8.523  -2.941   0.863  1.00  0.00           H  
HETATM  141  H65 UNL     1     -10.269  -3.171   0.624  1.00  0.00           H  
HETATM  142  H66 UNL     1     -10.236  -2.392  -1.300  1.00  0.00           H  
HETATM  143  H67 UNL     1      -2.425   0.508  -0.446  1.00  0.00           H  
HETATM  144  H68 UNL     1      -1.704  -1.625  -1.456  1.00  0.00           H  
HETATM  145  H69 UNL     1      -1.164   4.210  -4.072  1.00  0.00           H  
HETATM  146  H70 UNL     1      -0.169   2.378  -5.725  1.00  0.00           H  
HETATM  147  H71 UNL     1       1.160   3.995  -4.795  1.00  0.00           H  
HETATM  148  H72 UNL     1       2.299   2.182  -3.456  1.00  0.00           H  
HETATM  149  H73 UNL     1       2.079   4.139   1.292  1.00  0.00           H  
HETATM  150  H74 UNL     1       0.358   2.266   2.662  1.00  0.00           H  
HETATM  151  H75 UNL     1       1.535   3.046   3.718  1.00  0.00           H  
HETATM  152  H76 UNL     1       1.543   0.010   3.401  1.00  0.00           H  
HETATM  153  H77 UNL     1       2.573   1.059   4.402  1.00  0.00           H  
HETATM  154  H78 UNL     1      -0.489   1.124   4.704  1.00  0.00           H  
HETATM  155  H79 UNL     1       0.738   1.990   5.634  1.00  0.00           H  
HETATM  156  H80 UNL     1       1.594   0.008   6.661  1.00  0.00           H  
HETATM  157  H81 UNL     1      -0.233   0.054   6.757  1.00  0.00           H  
HETATM  158  H82 UNL     1       1.355  -1.541   4.731  1.00  0.00           H  
HETATM  159  H83 UNL     1      -0.482  -1.456   4.926  1.00  0.00           H  
HETATM  160  H84 UNL     1      -0.280  -2.415   7.141  1.00  0.00           H  
HETATM  161  H85 UNL     1       1.480  -2.452   7.045  1.00  0.00           H  
HETATM  162  H86 UNL     1       1.325  -4.023   5.130  1.00  0.00           H  
HETATM  163  H87 UNL     1       0.519  -4.639   6.604  1.00  0.00           H  
HETATM  164  H88 UNL     1      -1.724  -3.918   5.723  1.00  0.00           H  
HETATM  165  H89 UNL     1      -0.937  -3.388   4.232  1.00  0.00           H  
HETATM  166  H90 UNL     1      -1.978  -5.562   4.010  1.00  0.00           H  
HETATM  167  H91 UNL     1      -0.252  -5.576   3.591  1.00  0.00           H  
HETATM  168  H92 UNL     1      -1.697  -6.517   6.122  1.00  0.00           H  
HETATM  169  H93 UNL     1       0.118  -6.602   5.998  1.00  0.00           H  
HETATM  170  H94 UNL     1      -0.371  -8.718   5.220  1.00  0.00           H  
HETATM  171  H95 UNL     1      -0.407  -7.835   3.676  1.00  0.00           H  
HETATM  172  H96 UNL     1      -1.968  -8.183   4.464  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   80   81
CONECT    3    4   82   83
CONECT    4    5   84   85
CONECT    5    6   86   87
CONECT    6    7   88   89
CONECT    7    8   90   91
CONECT    8    9   92   93
CONECT    9   10   94   95
CONECT   10   11   96   97
CONECT   11   12   98   99
CONECT   12   13  100  101
CONECT   13   14  102  103
CONECT   14   15   15  104
CONECT   15   16  105
CONECT   16   17   18  106
CONECT   17  107
CONECT   18   19   63  108
CONECT   19   20  109  110
CONECT   20   21
CONECT   21   22   61  111
CONECT   22   23
CONECT   23   24   26  112
CONECT   24   25  113  114
CONECT   25  115
CONECT   26   27   59  116
CONECT   27   28
CONECT   28   29   57  117
CONECT   29   30
CONECT   30   31   33  118
CONECT   31   32  119  120
CONECT   32  121
CONECT   33   34   35  122
CONECT   34  123
CONECT   35   36   57  124
CONECT   36   37
CONECT   37   38   41   56
CONECT   38   39   39   40
CONECT   40  125
CONECT   41   42  126  127
CONECT   42   43   44  128
CONECT   43  129
CONECT   44   45   49  130
CONECT   45   46  131
CONECT   46   47   48   48
CONECT   47  132  133  134
CONECT   49   50   56  135
CONECT   50   51   52  136
CONECT   51  137
CONECT   52   53   54  138
CONECT   53  139
CONECT   54   55  140  141
CONECT   55  142
CONECT   57   58  143
CONECT   58  144
CONECT   59   60   61  145
CONECT   60  146
CONECT   61   62  147
CONECT   62  148
CONECT   63   64  149
CONECT   64   65   65   66
CONECT   66   67  150  151
CONECT   67   68  152  153
CONECT   68   69  154  155
CONECT   69   70  156  157
CONECT   70   71  158  159
CONECT   71   72  160  161
CONECT   72   73  162  163
CONECT   73   74  164  165
CONECT   74   75  166  167
CONECT   75   76  168  169
CONECT   76  170  171  172
END
Download

SMILES for HMDB0004842 (Ganglioside GM3 (d18:1/12:0))

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](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC
Download

INCHI for HMDB0004842 (Ganglioside GM3 (d18:1/12:0))

InChI=1S/C53H96N2O21/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(60)34(55-40(63)27-25-23-21-18-13-11-9-7-5-2)32-71-50-45(67)44(66)47(39(31-58)73-50)74-51-46(68)49(43(65)38(30-57)72-51)76-53(52(69)70)28-36(61)41(54-33(3)59)48(75-53)42(64)37(62)29-56/h24,26,34-39,41-51,56-58,60-62,64-68H,4-23,25,27-32H2,1-3H3,(H,54,59)(H,55,63)(H,69,70)/b26-24+/t34-,35+,36-,37+,38+,39+,41+,42+,43-,44+,45?,46+,47+,48?,49-,50+,51-,53-/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramideHMDB
(N-Acetylneuraminyl)-delta-galactosyl-delta-glucosylceramideHMDB
alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramideHMDB
alpha-N-Acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-delta-glucosylceramideHMDB
Ganglioside GM3HMDB
Ganglioside m3HMDB
GLac1HMDB
GM3HMDB
HematosideHMDB
N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramideHMDB
N-Acetylneuraminyl-2,3-alpha-delta-galactosyl-1,4-beta-delta-glucosylceramideHMDB
Neu5ac-alpha2->3gal-beta1->4GLC-beta1->1'cerHMDB
SialosyllactosylceramideHMDB
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateHMDB
Chemical FormulaC53H96N2O21
Average Molecular Weight1097.3301
Monoisotopic Molecular Weight1096.650558144
IUPAC Name(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
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](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C53H96N2O21/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(60)34(55-40(63)27-25-23-21-18-13-11-9-7-5-2)32-71-50-45(67)44(66)47(39(31-58)73-50)74-51-46(68)49(43(65)38(30-57)72-51)76-53(52(69)70)28-36(61)41(54-33(3)59)48(75-53)42(64)37(62)29-56/h24,26,34-39,41-51,56-58,60-62,64-68H,4-23,25,27-32H2,1-3H3,(H,54,59)(H,55,63)(H,69,70)/b26-24+/t34-,35+,36-,37+,38+,39+,41+,42+,43-,44+,45?,46+,47+,48?,49-,50+,51-,53-/m0/s1
InChI KeyWWDJRYLWFWMNJE-MDRDOSMGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosyl-N-acylsphingosines
Alternative Parents
Substituents
  • Glycosyl-n-acylsphingosine
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • N-acyl-amine
  • Oxane
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • 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 Solubility0Not Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.076 g/LALOGPS
logP2.71ALOGPS
logP3.14ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area373.41 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity272.47 m³·mol⁻¹ChemAxon
Polarizability122.54 ųChemAxon
Number of Rings3ChemAxon
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]+316.87630932474
DeepCCS[M-H]-315.22330932474
DeepCCS[M-2H]-349.25730932474
DeepCCS[M+Na]+323.03330932474
AllCCS[M+H]+316.432859911
AllCCS[M+H-H2O]+316.832859911
AllCCS[M+NH4]+316.032859911
AllCCS[M+Na]+315.932859911
AllCCS[M-H]-382.132859911
AllCCS[M+Na-2H]-387.732859911
AllCCS[M+HCOO]-393.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/12:0) 10V, Negative-QTOFsplash10-000b-9030000000-f7725763621c55a0ed8b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/12:0) 20V, Negative-QTOFsplash10-0541-9060302000-adf78b2765c35776e6572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/12:0) 40V, Negative-QTOFsplash10-0006-9551633010-8e1aea689af8c83c093d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/12:0) 10V, Positive-QTOFsplash10-01r2-8100901000-101d4840d787fb0236532021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/12:0) 20V, Positive-QTOFsplash10-0fi0-2101904000-cfc2bd8f5ea772bf881b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:1/12:0) 40V, Positive-QTOFsplash10-053v-9220600000-debb4c30a6cccc947ba32021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • Adrenal Gland
  • Brain
  • Epidermis
  • Fibroblasts
  • Neuron
  • Testis
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 IDFDB023443
KNApSAcK IDNot Available
Chemspider ID16744859
KEGG Compound IDC04730
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7101
PubChem Compound20057283
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDGM3_HS
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ishii A, Ohta M, Watanabe Y, Matsuda K, Ishiyama K, Sakoe K, Nakamura M, Inokuchi J, Sanai Y, Saito M: Expression cloning and functional characterization of human cDNA for ganglioside GM3 synthase. J Biol Chem. 1998 Nov 27;273(48):31652-5. [PubMed:9822625 ]
  2. Caudie C, Vial C, Petiot P, Bancel J, Lombard C, Gonnaud PM: [Monoclonal IgM autoantibody activity vis-a-vis glycoconjugates of peripheral nerves: apropos of 112 cases]. Ann Biol Clin (Paris). 2001 Sep-Oct;59(5):567-77. [PubMed:11602387 ]
  3. Toledo MS, Suzuki E, Handa K, Hakomori S: Effect of ganglioside and tetraspanins in microdomains on interaction of integrins with fibroblast growth factor receptor. J Biol Chem. 2005 Apr 22;280(16):16227-34. Epub 2005 Feb 14. [PubMed:15710618 ]
  4. Valaperta R, Chigorno V, Basso L, Prinetti A, Bresciani R, Preti A, Miyagi T, Sonnino S: Plasma membrane production of ceramide from ganglioside GM3 in human fibroblasts. FASEB J. 2006 Jun;20(8):1227-9. Epub 2006 Apr 27. [PubMed:16645048 ]
  5. Paller AS, Siegel JN, Spalding DE, Bremer EG: Absence of a stratum corneum antigen in disorders of epidermal cell proliferation: detection with an anti-ganglioside GM3 antibody. J Invest Dermatol. 1989 Feb;92(2):240-6. [PubMed:2645370 ]
  6. Dawson G: Glycosphingolipid levels in an unusual neurovisceral storage disease characterized by lactosylceramide galactosyl hydrolase deficiency: lactosylceramidosis. J Lipid Res. 1972 Mar;13(2):207-19. [PubMed:5016302 ]
  7. Schriever F, Dennis RD, Pallmann B, Riethmuller G, Johnson JP: Monoclonal antibody MACG1 distinguishes between different molecular species of the ganglioside GM3. Hybridoma. 1989 Apr;8(2):153-9. [PubMed:2714813 ]

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

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Sialidase-2
General function:
Involved in exo-alpha-sialidase activity
Specific function:
Hydrolyzes sialylated compounds.
Gene Name:
NEU2
Uniprot ID:
Q9Y3R4
Molecular weight:
Not Available
Enzyme Details
2. Sialidase-4
General function:
Involved in exo-alpha-sialidase activity
Specific function:
May function in lysosomal catabolism of sialylated glycoconjugates. Has sialidase activity towards synthetic substrates, such as 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid (4-MU-NANA or 4MU-NeuAc). Has a broad substrate specificity being active on glycoproteins, oligosaccharides and sialylated glycolipids.
Gene Name:
NEU4
Uniprot ID:
Q8WWR8
Molecular weight:
Not Available
Enzyme Details
3. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
4. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
5. Lactosylceramide alpha-2,3-sialyltransferase
General function:
Involved in sialyltransferase activity
Specific function:
Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
Gene Name:
ST3GAL5
Uniprot ID:
Q9UNP4
Molecular weight:
45584.69
Enzyme Details
6. Beta-hexosaminidase subunit beta
General function:
Involved in beta-N-acetylhexosaminidase activity
Specific function:
Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
Gene Name:
HEXB
Uniprot ID:
P07686
Molecular weight:
Not Available
Enzyme Details
7. Beta-hexosaminidase subunit alpha
General function:
Involved in beta-N-acetylhexosaminidase activity
Specific function:
Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues. The form B is active against certain oligosaccharides. The form S has no measurable activity.
Gene Name:
HEXA
Uniprot ID:
P06865
Molecular weight:
Not Available
Enzyme Details
8. Beta-1,4 N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Involved in the biosynthesis of gangliosides GM2, GD2 and GA2.
Gene Name:
B4GALNT1
Uniprot ID:
Q00973
Molecular weight:
58881.78
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065

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

Show all enzymes and transporters