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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (41) Show 41 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-03-24 16:21:01 UTC

Update Date

2022-11-30 19:04:08 UTC

HMDB ID

HMDB0012022

Secondary Accession Numbers

HMDB12022

Metabolite Identification

Common Name

Ganglioside GT2 (d18:0/12:0)

Description

Ganglioside GT2 (d18:0/12:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GT2 (d18:0/12:0) is a GT2 ganglioside, a glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae.

Structure

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


  Mrv0541 02241203162D          

130135  0  0  1  0            999 V2000
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M  END

HMDB0012022
     RDKit          3D
Ganglioside GT2 (d18:0/12:0)
276281  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241203162D          

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M  END
> <DATABASE_ID>
HMDB0012022

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C84H146N4O42/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-48(99)47(88-58(104)30-28-26-24-21-16-14-12-10-8-2)41-119-77-68(111)67(110)70(56(39-93)121-77)123-78-69(112)75(71(57(40-94)122-78)124-76-46(31-42(3)95)62(105)64(107)53(36-90)120-76)130-84(81(117)118)34-51(102)61(87-45(6)98)74(129-84)66(109)55(38-92)126-83(80(115)116)33-50(101)60(86-44(5)97)73(128-83)65(108)54(37-91)125-82(79(113)114)32-49(100)59(85-43(4)96)72(127-82)63(106)52(103)35-89/h46-57,59-78,89-94,99-103,105-112H,7-41H2,1-6H3,(H,85,96)(H,86,97)(H,87,98)(H,88,104)(H,113,114)(H,115,116)(H,117,118)/t46-,47+,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71+,72?,73?,74?,75-,76+,77-,78+,82-,83-,84+/m1/s1

> <INCHI_KEY>
QHXLAHDJWZFEDC-POYNKJEFSA-N

> <FORMULA>
C84H146N4O42

> <MOLECULAR_WEIGHT>
1884.0596

> <EXACT_MASS>
1882.941164816

> <JCHEM_ACCEPTOR_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
198.7755388797558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-2.4973717426666657

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7736371242830122

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197345887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368

> <JCHEM_POLAR_SURFACE_AREA>
740.5000000000005

> <JCHEM_REFRACTIVITY>
437.39289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012022
     RDKit          3D
Ganglioside GT2 (d18:0/12:0)
276281  0  0  0  0  0  0  0  0999 V2000
    1.5877   -3.1886   -3.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -4.0256   -3.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -5.4532   -3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -6.4234   -3.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -6.7239   -5.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -5.8857   -6.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -4.8923   -6.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   53  C   UNK     0      22.813 -12.332   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.352 -13.775   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.372 -14.962   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.910 -16.405   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.429 -16.660   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.409 -15.473   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      24.871 -14.030   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      26.928 -15.728   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      24.967 -18.103   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.929 -17.593   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.295 -12.077   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.291 -17.625   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.296 -16.085   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.965 -15.311   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0       5.632 -15.320   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       6.963 -16.095   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.958 -17.635   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.289 -18.409   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.625 -17.644   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       9.631 -16.104   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       8.300 -15.329   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.305 -13.789   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       9.641 -13.024   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.647 -11.432   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       8.271 -10.631   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      10.720 -13.658   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       6.974 -13.015   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      11.273 -17.385   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      11.806 -16.427   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      12.076 -18.410   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       5.846 -18.574   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      15.591  -8.461   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      14.605  -9.644   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      13.087  -9.380   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      12.100 -10.562   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      12.631 -12.008   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      14.148 -12.272   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      15.135 -11.089   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      11.644 -13.190   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      10.583 -10.299   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      12.557  -7.934   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      15.061  -7.016   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      12.175 -14.636   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      11.540 -15.410   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      13.692 -14.900   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      28.270 -16.482   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      29.595 -15.696   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      30.938 -16.451   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      32.262 -15.665   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      33.605 -16.419   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      34.929 -15.633   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      36.272 -16.387   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      37.597 -15.601   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      38.939 -16.356   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      40.264 -15.570   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      41.606 -16.324   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      42.931 -15.538   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      44.274 -16.292   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      45.598 -15.507   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      46.941 -16.261   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      48.265 -15.475   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      49.608 -16.229   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      30.956 -17.991   0.000  0.00  0.00           O+0
HETATM  116  N   UNK     0      29.577 -14.156   0.000  0.00  0.00           N+0
HETATM  117  C   UNK     0      50.933 -15.443   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      45.581 -14.145   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      44.247 -13.376   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      42.914 -14.147   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      41.579 -13.378   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      40.246 -14.149   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      38.912 -13.380   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      37.579 -14.151   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      36.245 -13.382   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      34.911 -14.153   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      33.577 -13.384   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      32.244 -14.155   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      30.910 -13.385   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0      30.909 -11.845   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17   20                                             
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   71                                                       
CONECT   16   11                                                            
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8   33                                                       
CONECT   21    6                                                            
CONECT   22   23                                                            
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37   40                                             
CONECT   30   29   31                                                       
CONECT   31   26   30   32                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   20                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32                                                            
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   29   45                                                       
CONECT   41   27                                                            
CONECT   42   43   52                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   40                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   43   47                                                       
CONECT   49   47   55                                                       
CONECT   50   46                                                            
CONECT   51   44   89                                                       
CONECT   52   42                                                            
CONECT   53   54   63                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   49                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   54   58                                                       
CONECT   60   58   98                                                       
CONECT   61   57                                                            
CONECT   62   56                                                            
CONECT   63   53                                                            
CONECT   64   65                                                            
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70   83                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   80   15                                             
CONECT   72   71   73                                                       
CONECT   73   68   72   74                                                  
CONECT   74   73   75   79                                                  
CONECT   75   74   76   78                                                  
CONECT   76   75   77                                                       
CONECT   77   76                                                            
CONECT   78   75                                                            
CONECT   79   74                                                            
CONECT   80   71   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   69                                                            
CONECT   84   85   94                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87   93                                                  
CONECT   87   86   88   92                                                  
CONECT   88   87   89   91                                                  
CONECT   89   88   90   51                                                  
CONECT   90   85   89                                                       
CONECT   91   88   95                                                       
CONECT   92   87                                                            
CONECT   93   86                                                            
CONECT   94   84                                                            
CONECT   95   91   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   60   99                                                       
CONECT   99   98  100  116                                                  
CONECT  100   99  101  115                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108  110                                                       
CONECT  110  109  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113  117                                                       
CONECT  115  100                                                            
CONECT  116   99  129                                                       
CONECT  117  114                                                            
CONECT  118  119                                                            
CONECT  119  118  120                                                       
CONECT  120  119  121                                                       
CONECT  121  120  122                                                       
CONECT  122  121  123                                                       
CONECT  123  122  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126                                                       
CONECT  126  125  127                                                       
CONECT  127  126  128                                                       
CONECT  128  127  129                                                       
CONECT  129  128  116  130                                                  
CONECT  130  129                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  270    0
END

COMPND    HMDB0012022
HETATM    1  C1  UNL     1       1.588  -3.189  -3.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.794  -4.026  -3.445  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.434  -5.453  -3.416  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.404  -6.423  -3.904  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.700  -6.724  -5.275  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.120  -5.886  -6.381  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.105  -4.892  -6.902  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.621  -4.128  -8.074  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.869  -3.001  -8.599  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.442  -3.065  -8.988  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.504  -3.237  -7.854  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.984  -3.163  -8.254  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.821  -3.201  -7.019  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.765  -4.479  -6.206  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.554  -4.134  -4.937  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.724  -5.216  -3.949  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.391  -5.648  -3.602  1.00  0.00           O  
HETATM   18  C17 UNL     1      -3.181  -4.582  -2.619  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.946  -5.475  -1.467  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.888  -4.853  -0.254  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.886  -5.724   0.848  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.848  -5.329   1.680  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.542  -5.154   3.005  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.690  -4.678   3.819  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.705  -5.671   3.759  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.251  -4.473   3.150  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.894  -4.049   4.379  1.00  0.00           O  
HETATM   28  C23 UNL     1      -0.793  -3.228   4.433  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.012  -4.006   5.310  1.00  0.00           O  
HETATM   30  C24 UNL     1       0.716  -3.340   6.223  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.139  -3.059   7.531  1.00  0.00           C  
HETATM   32  O7  UNL     1       1.031  -2.335   8.377  1.00  0.00           O  
HETATM   33  C26 UNL     1       1.363  -2.141   5.484  1.00  0.00           C  
HETATM   34  O8  UNL     1       2.579  -1.951   6.060  1.00  0.00           O  
HETATM   35  C27 UNL     1       3.648  -2.521   5.335  1.00  0.00           C  
HETATM   36  O9  UNL     1       3.764  -3.842   5.880  1.00  0.00           O  
HETATM   37  C28 UNL     1       4.997  -4.378   5.857  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.875  -5.776   6.488  1.00  0.00           C  
HETATM   39  O10 UNL     1       4.445  -5.756   7.779  1.00  0.00           O  
HETATM   40  C30 UNL     1       6.013  -3.596   6.655  1.00  0.00           C  
HETATM   41  O11 UNL     1       6.075  -3.932   7.997  1.00  0.00           O  
HETATM   42  C31 UNL     1       5.828  -2.122   6.521  1.00  0.00           C  
HETATM   43  O12 UNL     1       5.326  -1.563   7.712  1.00  0.00           O  
HETATM   44  C32 UNL     1       4.858  -1.749   5.378  1.00  0.00           C  
HETATM   45  C33 UNL     1       5.679  -1.699   4.112  1.00  0.00           C  
HETATM   46  C34 UNL     1       4.975  -1.149   2.941  1.00  0.00           C  
HETATM   47  C35 UNL     1       5.750  -1.316   1.642  1.00  0.00           C  
HETATM   48  O13 UNL     1       3.941  -0.635   2.922  1.00  0.00           O  
HETATM   49  C36 UNL     1       0.434  -1.106   5.068  1.00  0.00           C  
HETATM   50  O14 UNL     1       0.125  -0.017   5.806  1.00  0.00           O  
HETATM   51  C37 UNL     1       0.359   1.271   5.238  1.00  0.00           C  
HETATM   52  C38 UNL     1       1.791   1.555   5.412  1.00  0.00           C  
HETATM   53  O15 UNL     1       2.366   2.399   4.730  1.00  0.00           O  
HETATM   54  O16 UNL     1       2.585   0.910   6.349  1.00  0.00           O  
HETATM   55  C39 UNL     1      -0.305   2.122   6.351  1.00  0.00           C  
HETATM   56  C40 UNL     1      -1.196   3.228   5.940  1.00  0.00           C  
HETATM   57  O17 UNL     1      -2.204   3.321   6.962  1.00  0.00           O  
HETATM   58  C41 UNL     1      -1.871   2.932   4.672  1.00  0.00           C  
HETATM   59  N1  UNL     1      -2.875   3.756   4.177  1.00  0.00           N  
HETATM   60  C42 UNL     1      -3.219   5.042   4.617  1.00  0.00           C  
HETATM   61  C43 UNL     1      -4.251   5.853   4.075  1.00  0.00           C  
HETATM   62  O18 UNL     1      -2.466   5.455   5.622  1.00  0.00           O  
HETATM   63  C44 UNL     1      -0.907   2.444   3.561  1.00  0.00           C  
HETATM   64  C45 UNL     1      -0.174   3.614   2.984  1.00  0.00           C  
HETATM   65  O19 UNL     1       0.333   4.434   4.006  1.00  0.00           O  
HETATM   66  C46 UNL     1      -0.695   4.380   1.832  1.00  0.00           C  
HETATM   67  C47 UNL     1       0.317   5.556   1.675  1.00  0.00           C  
HETATM   68  O20 UNL     1      -0.232   6.581   0.936  1.00  0.00           O  
HETATM   69  O21 UNL     1      -1.006   3.780   0.744  1.00  0.00           O  
HETATM   70  C48 UNL     1      -1.883   3.617  -0.184  1.00  0.00           C  
HETATM   71  C49 UNL     1      -2.085   4.699  -1.247  1.00  0.00           C  
HETATM   72  O22 UNL     1      -2.964   4.345  -2.172  1.00  0.00           O  
HETATM   73  O23 UNL     1      -1.584   5.897  -1.447  1.00  0.00           O  
HETATM   74  C50 UNL     1      -3.328   3.371   0.229  1.00  0.00           C  
HETATM   75  C51 UNL     1      -3.935   2.112  -0.348  1.00  0.00           C  
HETATM   76  O24 UNL     1      -5.140   1.821   0.215  1.00  0.00           O  
HETATM   77  C52 UNL     1      -2.867   1.066  -0.044  1.00  0.00           C  
HETATM   78  N2  UNL     1      -3.496  -0.203  -0.058  1.00  0.00           N  
HETATM   79  C53 UNL     1      -3.879  -0.655   1.286  1.00  0.00           C  
HETATM   80  C54 UNL     1      -4.428  -1.645   2.000  1.00  0.00           C  
HETATM   81  O25 UNL     1      -3.510   0.451   2.119  1.00  0.00           O  
HETATM   82  C55 UNL     1      -1.777   1.369  -0.985  1.00  0.00           C  
HETATM   83  C56 UNL     1      -0.785   0.238  -1.112  1.00  0.00           C  
HETATM   84  O26 UNL     1      -1.516  -0.880  -0.641  1.00  0.00           O  
HETATM   85  C57 UNL     1       0.492   0.373  -0.354  1.00  0.00           C  
HETATM   86  C58 UNL     1       0.769  -1.059   0.243  1.00  0.00           C  
HETATM   87  O27 UNL     1      -0.293  -1.504   1.002  1.00  0.00           O  
HETATM   88  O28 UNL     1       1.493   0.771  -1.090  1.00  0.00           O  
HETATM   89  C59 UNL     1       2.483   1.526  -1.298  1.00  0.00           C  
HETATM   90  C60 UNL     1       2.861   1.140  -2.776  1.00  0.00           C  
HETATM   91  O29 UNL     1       2.110   0.732  -3.589  1.00  0.00           O  
HETATM   92  O30 UNL     1       4.222   1.324  -3.035  1.00  0.00           O  
HETATM   93  C61 UNL     1       3.729   1.279  -0.474  1.00  0.00           C  
HETATM   94  C62 UNL     1       4.600   2.450  -0.206  1.00  0.00           C  
HETATM   95  O31 UNL     1       4.368   2.971   1.104  1.00  0.00           O  
HETATM   96  C63 UNL     1       4.568   3.589  -1.148  1.00  0.00           C  
HETATM   97  N3  UNL     1       5.783   3.851  -1.887  1.00  0.00           N  
HETATM   98  C64 UNL     1       6.588   4.965  -1.671  1.00  0.00           C  
HETATM   99  C65 UNL     1       7.796   5.181  -2.503  1.00  0.00           C  
HETATM  100  O32 UNL     1       6.272   5.796  -0.746  1.00  0.00           O  
HETATM  101  C66 UNL     1       3.305   3.589  -2.013  1.00  0.00           C  
HETATM  102  C67 UNL     1       2.937   5.072  -2.118  1.00  0.00           C  
HETATM  103  O33 UNL     1       2.896   5.637  -0.822  1.00  0.00           O  
HETATM  104  C68 UNL     1       1.671   5.339  -2.835  1.00  0.00           C  
HETATM  105  O34 UNL     1       1.598   4.869  -4.128  1.00  0.00           O  
HETATM  106  C69 UNL     1       1.567   6.867  -2.949  1.00  0.00           C  
HETATM  107  O35 UNL     1       2.605   7.318  -3.756  1.00  0.00           O  
HETATM  108  O36 UNL     1       2.298   2.890  -1.355  1.00  0.00           O  
HETATM  109  O37 UNL     1      -1.360   2.621  -1.072  1.00  0.00           O  
HETATM  110  O38 UNL     1      -0.218   1.426   4.088  1.00  0.00           O  
HETATM  111  C70 UNL     1      -0.951  -1.840   4.876  1.00  0.00           C  
HETATM  112  O39 UNL     1      -1.541  -1.124   3.832  1.00  0.00           O  
HETATM  113  C71 UNL     1      -1.282  -5.719   2.814  1.00  0.00           C  
HETATM  114  O40 UNL     1      -0.004  -5.429   3.137  1.00  0.00           O  
HETATM  115  C72 UNL     1      -1.498  -5.918   1.374  1.00  0.00           C  
HETATM  116  O41 UNL     1      -1.014  -7.209   1.079  1.00  0.00           O  
HETATM  117  N4  UNL     1      -4.478  -3.988  -2.608  1.00  0.00           N  
HETATM  118  C73 UNL     1      -4.856  -2.740  -2.883  1.00  0.00           C  
HETATM  119  O42 UNL     1      -3.703  -1.961  -3.196  1.00  0.00           O  
HETATM  120  C74 UNL     1      -5.984  -1.905  -2.977  1.00  0.00           C  
HETATM  121  C75 UNL     1      -5.724  -0.465  -3.358  1.00  0.00           C  
HETATM  122  C76 UNL     1      -6.963   0.361  -3.523  1.00  0.00           C  
HETATM  123  C77 UNL     1      -7.802   0.406  -2.276  1.00  0.00           C  
HETATM  124  C78 UNL     1      -9.027   1.258  -2.485  1.00  0.00           C  
HETATM  125  C79 UNL     1      -8.744   2.698  -2.778  1.00  0.00           C  
HETATM  126  C80 UNL     1      -8.048   3.378  -1.623  1.00  0.00           C  
HETATM  127  C81 UNL     1      -7.753   4.839  -1.866  1.00  0.00           C  
HETATM  128  C82 UNL     1      -8.966   5.679  -2.102  1.00  0.00           C  
HETATM  129  C83 UNL     1      -8.557   7.120  -2.329  1.00  0.00           C  
HETATM  130  C84 UNL     1      -7.653   7.247  -3.530  1.00  0.00           C  
HETATM  131  H1  UNL     1       0.769  -3.305  -3.762  1.00  0.00           H  
HETATM  132  H2  UNL     1       1.181  -3.606  -2.071  1.00  0.00           H  
HETATM  133  H3  UNL     1       1.883  -2.144  -2.853  1.00  0.00           H  
HETATM  134  H4  UNL     1       3.546  -3.786  -2.584  1.00  0.00           H  
HETATM  135  H5  UNL     1       3.207  -3.645  -4.321  1.00  0.00           H  
HETATM  136  H6  UNL     1       1.485  -5.543  -4.065  1.00  0.00           H  
HETATM  137  H7  UNL     1       2.026  -5.731  -2.382  1.00  0.00           H  
HETATM  138  H8  UNL     1       3.156  -7.410  -3.323  1.00  0.00           H  
HETATM  139  H9  UNL     1       4.399  -6.158  -3.324  1.00  0.00           H  
HETATM  140  H10 UNL     1       2.792  -7.377  -5.673  1.00  0.00           H  
HETATM  141  H11 UNL     1       4.455  -7.632  -5.215  1.00  0.00           H  
HETATM  142  H12 UNL     1       5.094  -5.348  -6.200  1.00  0.00           H  
HETATM  143  H13 UNL     1       4.361  -6.566  -7.258  1.00  0.00           H  
HETATM  144  H14 UNL     1       2.295  -5.591  -7.417  1.00  0.00           H  
HETATM  145  H15 UNL     1       2.567  -4.408  -6.154  1.00  0.00           H  
HETATM  146  H16 UNL     1       4.647  -3.748  -7.763  1.00  0.00           H  
HETATM  147  H17 UNL     1       3.878  -4.825  -8.928  1.00  0.00           H  
HETATM  148  H18 UNL     1       2.997  -2.093  -7.894  1.00  0.00           H  
HETATM  149  H19 UNL     1       3.455  -2.620  -9.510  1.00  0.00           H  
HETATM  150  H20 UNL     1       1.314  -3.823  -9.793  1.00  0.00           H  
HETATM  151  H21 UNL     1       1.205  -2.087  -9.519  1.00  0.00           H  
HETATM  152  H22 UNL     1       0.647  -2.369  -7.137  1.00  0.00           H  
HETATM  153  H23 UNL     1       0.599  -4.176  -7.330  1.00  0.00           H  
HETATM  154  H24 UNL     1      -1.255  -3.968  -8.971  1.00  0.00           H  
HETATM  155  H25 UNL     1      -1.122  -2.218  -8.808  1.00  0.00           H  
HETATM  156  H26 UNL     1      -1.477  -2.325  -6.385  1.00  0.00           H  
HETATM  157  H27 UNL     1      -2.878  -3.029  -7.340  1.00  0.00           H  
HETATM  158  H28 UNL     1      -2.341  -5.231  -6.762  1.00  0.00           H  
HETATM  159  H29 UNL     1      -0.735  -4.765  -5.971  1.00  0.00           H  
HETATM  160  H30 UNL     1      -3.484  -3.659  -5.281  1.00  0.00           H  
HETATM  161  H31 UNL     1      -1.951  -3.316  -4.426  1.00  0.00           H  
HETATM  162  H32 UNL     1      -3.329  -6.073  -4.204  1.00  0.00           H  
HETATM  163  H33 UNL     1      -1.041  -6.244  -4.315  1.00  0.00           H  
HETATM  164  H34 UNL     1      -2.428  -3.710  -2.527  1.00  0.00           H  
HETATM  165  H35 UNL     1      -3.665  -6.353  -1.451  1.00  0.00           H  
HETATM  166  H36 UNL     1      -1.942  -5.977  -1.615  1.00  0.00           H  
HETATM  167  H37 UNL     1      -3.140  -6.729   0.393  1.00  0.00           H  
HETATM  168  H38 UNL     1      -3.421  -6.282   3.358  1.00  0.00           H  
HETATM  169  H39 UNL     1      -5.171  -3.758   3.563  1.00  0.00           H  
HETATM  170  H40 UNL     1      -4.361  -4.730   4.903  1.00  0.00           H  
HETATM  171  H41 UNL     1      -5.310  -6.569   3.611  1.00  0.00           H  
HETATM  172  H42 UNL     1      -1.967  -3.789   2.365  1.00  0.00           H  
HETATM  173  H43 UNL     1      -0.340  -3.162   3.403  1.00  0.00           H  
HETATM  174  H44 UNL     1       1.628  -4.008   6.448  1.00  0.00           H  
HETATM  175  H45 UNL     1      -0.813  -2.576   7.653  1.00  0.00           H  
HETATM  176  H46 UNL     1       0.078  -4.061   8.097  1.00  0.00           H  
HETATM  177  H47 UNL     1       0.637  -2.168   9.243  1.00  0.00           H  
HETATM  178  H48 UNL     1       1.643  -2.687   4.479  1.00  0.00           H  
HETATM  179  H49 UNL     1       3.262  -2.742   4.323  1.00  0.00           H  
HETATM  180  H50 UNL     1       5.441  -4.590   4.860  1.00  0.00           H  
HETATM  181  H51 UNL     1       5.804  -6.326   6.428  1.00  0.00           H  
HETATM  182  H52 UNL     1       4.110  -6.369   5.898  1.00  0.00           H  
HETATM  183  H53 UNL     1       3.511  -6.033   7.903  1.00  0.00           H  
HETATM  184  H54 UNL     1       7.028  -3.860   6.238  1.00  0.00           H  
HETATM  185  H55 UNL     1       5.668  -3.247   8.564  1.00  0.00           H  
HETATM  186  H56 UNL     1       6.778  -1.591   6.304  1.00  0.00           H  
HETATM  187  H57 UNL     1       5.054  -0.610   7.523  1.00  0.00           H  
HETATM  188  H58 UNL     1       4.601  -0.685   5.626  1.00  0.00           H  
HETATM  189  H59 UNL     1       6.559  -1.003   4.349  1.00  0.00           H  
HETATM  190  H60 UNL     1       6.165  -2.639   3.821  1.00  0.00           H  
HETATM  191  H61 UNL     1       5.845  -2.448   1.547  1.00  0.00           H  
HETATM  192  H62 UNL     1       6.781  -0.963   1.743  1.00  0.00           H  
HETATM  193  H63 UNL     1       5.190  -0.980   0.778  1.00  0.00           H  
HETATM  194  H64 UNL     1       0.737  -0.704   4.040  1.00  0.00           H  
HETATM  195  H65 UNL     1       2.449   1.124   7.359  1.00  0.00           H  
HETATM  196  H66 UNL     1       0.504   2.558   6.991  1.00  0.00           H  
HETATM  197  H67 UNL     1      -0.849   1.445   7.065  1.00  0.00           H  
HETATM  198  H68 UNL     1      -0.645   4.169   6.042  1.00  0.00           H  
HETATM  199  H69 UNL     1      -1.785   3.807   7.731  1.00  0.00           H  
HETATM  200  H70 UNL     1      -2.451   1.948   4.947  1.00  0.00           H  
HETATM  201  H71 UNL     1      -3.447   3.412   3.373  1.00  0.00           H  
HETATM  202  H72 UNL     1      -5.098   6.042   4.815  1.00  0.00           H  
HETATM  203  H73 UNL     1      -4.784   5.303   3.217  1.00  0.00           H  
HETATM  204  H74 UNL     1      -3.897   6.789   3.663  1.00  0.00           H  
HETATM  205  H75 UNL     1      -1.584   2.097   2.801  1.00  0.00           H  
HETATM  206  H76 UNL     1       0.799   3.134   2.572  1.00  0.00           H  
HETATM  207  H77 UNL     1      -0.209   5.239   4.165  1.00  0.00           H  
HETATM  208  H78 UNL     1      -1.593   4.999   2.278  1.00  0.00           H  
HETATM  209  H79 UNL     1       0.564   6.017   2.649  1.00  0.00           H  
HETATM  210  H80 UNL     1       1.297   5.198   1.313  1.00  0.00           H  
HETATM  211  H81 UNL     1       0.407   7.315   0.788  1.00  0.00           H  
HETATM  212  H82 UNL     1      -1.416   6.232  -2.405  1.00  0.00           H  
HETATM  213  H83 UNL     1      -3.415   3.279   1.297  1.00  0.00           H  
HETATM  214  H84 UNL     1      -4.004   4.199  -0.066  1.00  0.00           H  
HETATM  215  H85 UNL     1      -4.019   2.132  -1.441  1.00  0.00           H  
HETATM  216  H86 UNL     1      -5.274   2.426   0.981  1.00  0.00           H  
HETATM  217  H87 UNL     1      -2.487   1.225   1.006  1.00  0.00           H  
HETATM  218  H88 UNL     1      -3.714  -0.753  -0.859  1.00  0.00           H  
HETATM  219  H89 UNL     1      -4.265  -2.676   1.609  1.00  0.00           H  
HETATM  220  H90 UNL     1      -4.076  -1.727   3.102  1.00  0.00           H  
HETATM  221  H91 UNL     1      -5.579  -1.595   2.173  1.00  0.00           H  
HETATM  222  H92 UNL     1      -2.355   1.234  -2.019  1.00  0.00           H  
HETATM  223  H93 UNL     1      -0.520  -0.000  -2.156  1.00  0.00           H  
HETATM  224  H94 UNL     1      -1.546  -1.581  -1.369  1.00  0.00           H  
HETATM  225  H95 UNL     1       0.271   0.973   0.590  1.00  0.00           H  
HETATM  226  H96 UNL     1       1.634  -0.967   0.976  1.00  0.00           H  
HETATM  227  H97 UNL     1       0.967  -1.782  -0.538  1.00  0.00           H  
HETATM  228  H98 UNL     1      -0.575  -2.411   0.795  1.00  0.00           H  
HETATM  229  H99 UNL     1       4.535   1.189  -3.991  1.00  0.00           H  
HETATM  230  HA0 UNL     1       4.355   0.484  -0.930  1.00  0.00           H  
HETATM  231  HA1 UNL     1       3.354   0.940   0.540  1.00  0.00           H  
HETATM  232  HA2 UNL     1       5.691   2.110  -0.131  1.00  0.00           H  
HETATM  233  HA3 UNL     1       4.693   3.892   1.088  1.00  0.00           H  
HETATM  234  HA4 UNL     1       4.493   4.526  -0.480  1.00  0.00           H  
HETATM  235  HA5 UNL     1       6.062   3.113  -2.599  1.00  0.00           H  
HETATM  236  HA6 UNL     1       7.618   4.619  -3.472  1.00  0.00           H  
HETATM  237  HA7 UNL     1       8.681   4.723  -2.039  1.00  0.00           H  
HETATM  238  HA8 UNL     1       7.965   6.269  -2.723  1.00  0.00           H  
HETATM  239  HA9 UNL     1       3.545   3.287  -3.010  1.00  0.00           H  
HETATM  240  HB0 UNL     1       3.771   5.551  -2.651  1.00  0.00           H  
HETATM  241  HB1 UNL     1       3.466   6.467  -0.794  1.00  0.00           H  
HETATM  242  HB2 UNL     1       0.781   4.908  -2.319  1.00  0.00           H  
HETATM  243  HB3 UNL     1       2.547   4.675  -4.432  1.00  0.00           H  
HETATM  244  HB4 UNL     1       1.773   7.303  -1.932  1.00  0.00           H  
HETATM  245  HB5 UNL     1       0.621   7.202  -3.371  1.00  0.00           H  
HETATM  246  HB6 UNL     1       3.400   7.624  -3.249  1.00  0.00           H  
HETATM  247  HB7 UNL     1      -1.587  -1.646   5.759  1.00  0.00           H  
HETATM  248  HB8 UNL     1      -2.177  -0.445   4.228  1.00  0.00           H  
HETATM  249  HB9 UNL     1      -1.680  -6.518   3.435  1.00  0.00           H  
HETATM  250  HC0 UNL     1       0.661  -5.668   2.431  1.00  0.00           H  
HETATM  251  HC1 UNL     1      -0.826  -5.250   0.801  1.00  0.00           H  
HETATM  252  HC2 UNL     1      -1.701  -7.842   0.794  1.00  0.00           H  
HETATM  253  HC3 UNL     1      -5.267  -4.692  -2.300  1.00  0.00           H  
HETATM  254  HC4 UNL     1      -6.475  -1.836  -1.958  1.00  0.00           H  
HETATM  255  HC5 UNL     1      -6.781  -2.342  -3.651  1.00  0.00           H  
HETATM  256  HC6 UNL     1      -5.137   0.046  -2.538  1.00  0.00           H  
HETATM  257  HC7 UNL     1      -5.058  -0.389  -4.240  1.00  0.00           H  
HETATM  258  HC8 UNL     1      -7.614  -0.138  -4.296  1.00  0.00           H  
HETATM  259  HC9 UNL     1      -6.685   1.353  -3.876  1.00  0.00           H  
HETATM  260  HD0 UNL     1      -7.229   0.680  -1.357  1.00  0.00           H  
HETATM  261  HD1 UNL     1      -8.201  -0.650  -2.157  1.00  0.00           H  
HETATM  262  HD2 UNL     1      -9.711   1.203  -1.608  1.00  0.00           H  
HETATM  263  HD3 UNL     1      -9.608   0.809  -3.315  1.00  0.00           H  
HETATM  264  HD4 UNL     1      -8.136   2.880  -3.681  1.00  0.00           H  
HETATM  265  HD5 UNL     1      -9.708   3.216  -2.958  1.00  0.00           H  
HETATM  266  HD6 UNL     1      -7.106   2.875  -1.345  1.00  0.00           H  
HETATM  267  HD7 UNL     1      -8.696   3.374  -0.699  1.00  0.00           H  
HETATM  268  HD8 UNL     1      -7.214   5.268  -0.961  1.00  0.00           H  
HETATM  269  HD9 UNL     1      -7.051   4.901  -2.722  1.00  0.00           H  
HETATM  270  HE0 UNL     1      -9.639   5.708  -1.208  1.00  0.00           H  
HETATM  271  HE1 UNL     1      -9.545   5.346  -2.974  1.00  0.00           H  
HETATM  272  HE2 UNL     1      -9.443   7.765  -2.477  1.00  0.00           H  
HETATM  273  HE3 UNL     1      -8.054   7.510  -1.397  1.00  0.00           H  
HETATM  274  HE4 UNL     1      -6.645   6.876  -3.322  1.00  0.00           H  
HETATM  275  HE5 UNL     1      -8.104   6.640  -4.343  1.00  0.00           H  
HETATM  276  HE6 UNL     1      -7.595   8.309  -3.850  1.00  0.00           H  
CONECT    1    2  131  132  133
CONECT    2    3  134  135
CONECT    3    4  136  137
CONECT    4    5  138  139
CONECT    5    6  140  141
CONECT    6    7  142  143
CONECT    7    8  144  145
CONECT    8    9  146  147
CONECT    9   10  148  149
CONECT   10   11  150  151
CONECT   11   12  152  153
CONECT   12   13  154  155
CONECT   13   14  156  157
CONECT   14   15  158  159
CONECT   15   16  160  161
CONECT   16   17   18  162
CONECT   17  163
CONECT   18   19  117  164
CONECT   19   20  165  166
CONECT   20   21
CONECT   21   22  115  167
CONECT   22   23
CONECT   23   24   26  168
CONECT   24   25  169  170
CONECT   25  171
CONECT   26   27  113  172
CONECT   27   28
CONECT   28   29  111  173
CONECT   29   30
CONECT   30   31   33  174
CONECT   31   32  175  176
CONECT   32  177
CONECT   33   34   49  178
CONECT   34   35
CONECT   35   36   44  179
CONECT   36   37
CONECT   37   38   40  180
CONECT   38   39  181  182
CONECT   39  183
CONECT   40   41   42  184
CONECT   41  185
CONECT   42   43   44  186
CONECT   43  187
CONECT   44   45  188
CONECT   45   46  189  190
CONECT   46   47   48   48
CONECT   47  191  192  193
CONECT   49   50  111  194
CONECT   50   51
CONECT   51   52   55  110
CONECT   52   53   53   54
CONECT   54  195
CONECT   55   56  196  197
CONECT   56   57   58  198
CONECT   57  199
CONECT   58   59   63  200
CONECT   59   60  201
CONECT   60   61   62   62
CONECT   61  202  203  204
CONECT   63   64  110  205
CONECT   64   65   66  206
CONECT   65  207
CONECT   66   67   69  208
CONECT   67   68  209  210
CONECT   68  211
CONECT   69   70
CONECT   70   71   74  109
CONECT   71   72   72   73
CONECT   73  212
CONECT   74   75  213  214
CONECT   75   76   77  215
CONECT   76  216
CONECT   77   78   82  217
CONECT   78   79  218
CONECT   79   80   81   81
CONECT   80  219  220  221
CONECT   82   83  109  222
CONECT   83   84   85  223
CONECT   84  224
CONECT   85   86   88  225
CONECT   86   87  226  227
CONECT   87  228
CONECT   88   89
CONECT   89   90   93  108
CONECT   90   91   91   92
CONECT   92  229
CONECT   93   94  230  231
CONECT   94   95   96  232
CONECT   95  233
CONECT   96   97  101  234
CONECT   97   98  235
CONECT   98   99  100  100
CONECT   99  236  237  238
CONECT  101  102  108  239
CONECT  102  103  104  240
CONECT  103  241
CONECT  104  105  106  242
CONECT  105  243
CONECT  106  107  244  245
CONECT  107  246
CONECT  111  112  247
CONECT  112  248
CONECT  113  114  115  249
CONECT  114  250
CONECT  115  116  251
CONECT  116  252
CONECT  117  118  253
CONECT  118  119  119  120
CONECT  120  121  254  255
CONECT  121  122  256  257
CONECT  122  123  258  259
CONECT  123  124  260  261
CONECT  124  125  262  263
CONECT  125  126  264  265
CONECT  126  127  266  267
CONECT  127  128  268  269
CONECT  128  129  270  271
CONECT  129  130  272  273
CONECT  130  274  275  276
END

HMDB0012022
     RDKit          3D
Ganglioside GT2 (d18:0/12:0)
276281  0  0  0  0  0  0  0  0999 V2000
    1.5877   -3.1886   -3.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -4.0256   -3.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -5.4532   -3.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -6.4234   -3.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -6.7239   -5.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -5.8857   -6.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -4.8923   -6.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -4.1284   -8.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -3.0012   -8.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -3.0654   -8.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -3.2372   -7.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -3.1627   -8.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -3.2008   -7.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -4.4788   -6.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -4.1339   -4.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -5.2163   -3.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3907   -5.6484   -3.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -4.5823   -2.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9459   -5.4753   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -4.8530   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -5.7243    0.8476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8479   -5.3291    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -5.1543    3.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6901   -4.6783    3.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -5.6705    3.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -4.4727    3.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8944   -4.0490    4.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -3.2278    4.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0123   -4.0063    5.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -3.3405    6.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1391   -3.0594    7.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -2.3347    8.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.1405    5.4841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5785   -1.9510    6.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -2.5208    5.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7639   -3.8418    5.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -4.3778    5.8574 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8749   -5.7763    6.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -5.7555    7.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134   -3.5962    6.6553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0750   -3.9320    7.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -2.1217    6.5210 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3256   -1.5625    7.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -1.7495    5.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6788   -1.6992    4.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.1485    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3162    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.6346    2.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.1062    5.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1246   -0.0172    5.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.2712    5.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7905    1.5555    5.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    2.3994    4.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.9101    6.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    2.1219    6.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    3.2278    5.9397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2043    3.3210    6.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    2.9324    4.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8755    3.7561    4.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    5.0421    4.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    5.8534    4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    5.4553    5.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    2.4441    3.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    3.6138    2.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3331    4.4344    4.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    4.3798    1.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3165    5.5562    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    6.5808    0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    3.7803    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    3.6173   -0.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0850    4.6985   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    4.3448   -2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    5.8974   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    3.3713    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    2.1120   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1397    1.8207    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    1.0655   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4958   -0.2031   -0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -0.6546    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -1.6451    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.4507    2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.3694   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.2384   -1.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5161   -0.8803   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.3729   -0.3543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7689   -1.0593    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -1.5041    1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.7709   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.5263   -1.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8610    1.1398   -2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.7320   -3.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.3237   -3.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.2787   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003    2.4501   -0.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3679    2.9710    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    3.5894   -1.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7826    3.8510   -1.8869 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    4.9652   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    5.1811   -2.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720    5.7955   -0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    3.5888   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    5.0719   -2.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8963    5.6375   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    5.3394   -2.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5983    4.8687   -4.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    6.8670   -2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    7.3179   -3.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    2.8902   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    2.6207   -1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    1.4257    4.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -1.8404    4.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5407   -1.1242    3.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -5.7188    2.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0042   -5.4292    3.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -5.9176    1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0143   -7.2092    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -3.9882   -2.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -2.7396   -2.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -1.9610   -3.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -1.9047   -2.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -0.4654   -3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635    0.3613   -3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8025    0.4060   -2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273    1.2577   -2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7438    2.6976   -2.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    3.3778   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7532    4.8391   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9657    5.6794   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5567    7.1201   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    7.2467   -3.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -3.3051   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -3.6064   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -2.1439   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -3.7860   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -3.6449   -4.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -5.5426   -4.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -5.7312   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -7.4097   -3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -6.1582   -3.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -7.3768   -5.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -7.6319   -5.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -5.3480   -6.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -6.5659   -7.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -5.5913   -7.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -4.4077   -6.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -3.7476   -7.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -4.8246   -8.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -2.0928   -7.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -2.6200   -9.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -3.8227   -9.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -2.0874   -9.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -2.3690   -7.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -4.1760   -7.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -3.9685   -8.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -2.2183   -8.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.3246   -6.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -3.0295   -7.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -5.2313   -6.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -4.7655   -5.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -3.6587   -5.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -3.3158   -4.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -6.0728   -4.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value

Source

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

HMDB

Chemical Formula

C₈₄H₁₄₆N₄O₄₂

Average Molecular Weight

1884.0596

Monoisotopic Molecular Weight

1882.941164816

IUPAC Name

(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C84H146N4O42/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-48(99)47(88-58(104)30-28-26-24-21-16-14-12-10-8-2)41-119-77-68(111)67(110)70(56(39-93)121-77)123-78-69(112)75(71(57(40-94)122-78)124-76-46(31-42(3)95)62(105)64(107)53(36-90)120-76)130-84(81(117)118)34-51(102)61(87-45(6)98)74(129-84)66(109)55(38-92)126-83(80(115)116)33-50(101)60(86-44(5)97)73(128-83)65(108)54(37-91)125-82(79(113)114)32-49(100)59(85-43(4)96)72(127-82)63(106)52(103)35-89/h46-57,59-78,89-94,99-103,105-112H,7-41H2,1-6H3,(H,85,96)(H,86,97)(H,87,98)(H,88,104)(H,113,114)(H,115,116)(H,117,118)/t46-,47+,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71+,72?,73?,74?,75-,76+,77-,78+,82-,83-,84+/m1/s1

InChI Key

QHXLAHDJWZFEDC-POYNKJEFSA-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
Oligosaccharide
N-acylneuraminic acid or derivatives
N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Ketal
Fatty amide
N-acyl-amine
Fatty acyl
Oxane
Pyran
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Ketone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0012022)

Disposition

Biological location

Cell membrane (HMDB: HMDB0012022)

Cellular substructure

Organelle

Endosome

Endosome (HMDB: HMDB0012022)

Membrane (HMDB: HMDB0012022)
Extracellular (HMDB: HMDB0012022)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012022)

Source

Endogenous

Endogenous (HMDB: HMDB0012022)

Animal

Animal (HMDB: HMDB0012022)

Exogenous

Food

Food (HMDB: HMDB0012022)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012022)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012022)

Cellular process

Cell signaling (HMDB: HMDB0012022)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012022)

Role

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	1.66 g/L	ALOGPS
logP	0.12	ALOGPS
logP	-2.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	42	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	740.5 Å²	ChemAxon
Rotatable Bond Count	59	ChemAxon
Refractivity	437.39 m³·mol⁻¹	ChemAxon
Polarizability	198.78 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT2 (d18:0/12:0) 10V, Negative-QTOF	splash10-001i-3090110160-b97e5a63696554d9cbff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT2 (d18:0/12:0) 20V, Negative-QTOF	splash10-001i-1090020020-f9f1adb383054e35a252	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT2 (d18:0/12:0) 40V, Negative-QTOF	splash10-0pwc-5097232150-fd65856cccb8ac61f1d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT2 (d18:0/12:0) 10V, Positive-QTOF	splash10-0159-0070440090-3d39993bf1980d1da49f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT2 (d18:0/12:0) 20V, Positive-QTOF	splash10-0fl0-0090011030-5a22c03f1df996891cbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT2 (d18:0/12:0) 40V, Positive-QTOF	splash10-00e9-2390200240-662fdb78433aeeeca59a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028691

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481298

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

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

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

Enzyme Details

2. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

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

Enzyme Details

3. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

4. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Enzyme Details

5. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Enzyme Details

6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGP
Uniprot ID:: P57054
Molecular weight:: 18089.055

Enzyme Details

7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGC
Uniprot ID:: Q92535
Molecular weight:: 33582.18

Enzyme Details

8. Ganglioside GM2 activator

General function:: Involved in sphingolipid activator protein activity
Specific function:: Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
Gene Name:: GM2A
Uniprot ID:: P17900
Molecular weight:: 20838.1

Enzyme Details

9. T-cell surface glycoprotein CD1e, membrane-associated

General function:: Involved in immune response
Specific function:: T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
Gene Name:: CD1E
Uniprot ID:: P15812
Molecular weight:: 43626.1

Enzyme Details

10. Epididymal secretory protein E1

General function:: Involved in cholesterol binding
Specific function:: May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
Gene Name:: NPC2
Uniprot ID:: P61916
Molecular weight:: 16570.1

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GT2 (d18:0/12:0) (HMDB0012022)

MOL for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

3D MOL for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

3D SDF for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

3D-SDF for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

PDB for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

3D PDB for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

SMILES for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

INCHI for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

Structure for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

3D Structure for HMDB0012022 (Ganglioside GT2 (d18:0/12:0))

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes