NP-MRD: Showing NP-Card for Ganglioside GT1c (d18:0/26:1(17Z)) (NP0338972)

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Record Information

Version

2.0

Created at

2024-09-11 19:01:52 UTC

Updated at

2024-09-11 19:01:53 UTC

NP-MRD ID

NP0338972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganglioside GT1c (d18:0/26:1(17Z))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251207032D          

189195  0  0  1  0            999 V2000
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M  END


  Mrv0541 02251207032D          

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   32.7113   -6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0338972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C104H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(125)108-62(63(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-142-96-86(134)84(132)89(72(54-114)145-96)148-98-87(135)94(90(73(55-115)146-98)149-95-61(45-57(3)116)88(80(128)69(51-111)143-95)147-97-85(133)83(131)79(127)68(50-110)144-97)155-104(101(140)141)48-66(123)77(107-60(6)119)93(154-104)82(130)71(53-113)151-103(100(138)139)47-65(122)76(106-59(5)118)92(153-103)81(129)70(52-112)150-102(99(136)137)46-64(121)75(105-58(4)117)91(152-102)78(126)67(124)49-109/h21-22,61-73,75-98,109-115,120-124,126-135H,7-20,23-56H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,125)(H,136,137)(H,138,139)(H,140,141)/t61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79+,80+,81-,82-,83+,84?,85-,86-,87-,88-,89-,90?,91?,92?,93?,94-,95?,96-,97+,98?,102-,103-,104+/m1/s1

> <INCHI_KEY>
KEYCKIGVOLAROR-WYVXREEOSA-N

> <FORMULA>
C104H182N4O47

> <MOLECULAR_WEIGHT>
2240.5565

> <EXACT_MASS>
2239.197439078

> <JCHEM_ACCEPTOR_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
238.8636297391278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-3-acetamido-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.593832265000001

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.773637124236295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.257742719714716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368

> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000004

> <JCHEM_REFRACTIVITY>
535.3367999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
75

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-3-acetamido-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      31.406  -9.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.249  -8.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.498  -7.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.342  -5.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.591  -4.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.435  -3.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.683  -2.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.527  -0.811   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.776   0.091   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.620   1.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.868   2.524   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.712   4.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.961   4.957   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.805   6.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.053   7.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.897   8.922   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.493   9.552   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      40.146   9.823   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.990  11.355   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      38.575  11.990   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      38.152  13.522   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      39.295  14.554   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      38.834  16.227   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.595  16.307   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      41.203  14.854   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      37.508  16.533   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      37.185  17.644   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      37.003  19.153   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      35.659  20.039   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      36.499  21.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.363  22.891   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      33.714  22.940   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.676  21.785   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      37.156  23.166   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      37.988  24.406   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      39.518  24.234   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      40.433  25.472   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.303  25.649   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      43.789  26.307   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      40.095  26.548   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      41.044  27.886   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      38.287  27.057   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      37.790  28.524   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      36.141  28.641   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      35.274  27.369   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      33.739  27.484   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.871  26.211   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      31.336  26.326   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      33.070  28.871   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      31.535  28.986   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      33.937  30.143   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      33.269  31.531   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      35.473  30.029   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      36.146  31.495   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      37.372  25.818   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      36.489  27.113   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.408  28.409   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.712  29.620   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      34.075  28.975   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      39.019  20.899   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      40.402  21.068   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      40.919  22.771   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      41.812  24.025   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      41.172  25.426   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      42.065  26.858   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      39.639  25.571   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      39.566  27.495   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      39.941  29.150   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      41.051  30.269   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      39.983  30.779   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      38.746  24.317   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      39.386  22.916   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      36.757  24.423   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      35.487  25.344   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      35.076  23.877   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      33.619  24.686   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      32.261  25.589   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      35.050  21.969   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      36.068  20.552   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      34.800  19.678   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      34.923  18.143   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      33.331  17.699   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      36.314  17.482   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      35.325  16.157   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      34.609  14.449   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      33.289  13.578   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      33.859  12.997   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      37.582  18.356   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      37.459  19.891   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      39.279  17.518   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      39.726  15.863   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      41.009  17.690   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      42.298  16.551   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      43.043  15.113   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      40.971  19.360   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      41.385  20.978   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      42.001  22.568   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      43.811  22.087   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      45.260  22.756   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      44.451  20.686   0.000  0.00  0.00           C+0
HETATM  101  N   UNK     0      46.075  20.870   0.000  0.00  0.00           N+0
HETATM  102  C   UNK     0      47.508  21.589   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      48.074  23.042   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      49.108  21.385   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      43.559  19.432   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      42.026  19.577   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      44.680  18.149   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      44.565  16.586   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      46.143  17.460   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      47.621  18.084   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      47.107  16.137   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      48.517  15.353   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      40.190  22.076   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      38.645  22.134   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      40.545  23.715   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      34.156  20.755   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      32.676  20.303   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      32.512  20.835   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      42.806  23.162   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      44.082  24.130   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      42.855  21.472   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0      38.516  19.444   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0      39.819  18.791   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0      36.365  15.502   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      34.580  15.533   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      36.687  13.996   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      36.077  12.463   0.000  0.00  0.00           O+0
HETATM  128  N   UNK     0      41.551   9.192   0.000  0.00  0.00           N+0
HETATM  129  C   UNK     0      41.707   7.660   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0      40.458   6.759   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0      43.112   7.029   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      43.268   5.497   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      44.673   4.867   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0      44.829   3.335   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      46.233   2.704   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      46.389   1.172   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      47.794   0.541   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0      47.950  -0.991   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      49.355  -1.622   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      49.511  -3.154   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      50.916  -3.784   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      51.072  -5.316   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      52.477  -5.947   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      52.633  -7.479   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      54.037  -8.110   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      54.194  -9.642   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      55.598 -10.273   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0      55.754 -11.805   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0      57.159 -12.436   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0      58.408 -11.534   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      59.812 -12.165   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      61.061 -11.264   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      62.466 -11.895   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      63.715 -10.994   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0      65.119 -11.624   0.000  0.00  0.00           C+0
HETATM  156  H   UNK     0      37.429   8.040   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0      41.242   8.017   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      34.240  15.961   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      41.194  14.106   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      35.888  13.467   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0      37.850  19.516   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      36.287  20.025   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0      32.992  22.039   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      43.604  22.605   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0      37.893  26.006   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0      43.328  25.610   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0      38.400  29.221   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0      33.604  28.551   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0      35.638  25.978   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0      33.799  31.895   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      31.199  29.968   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      34.548  29.405   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0      37.354  24.214   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      38.873  22.737   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0      44.222  26.883   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0      37.527  27.093   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0      32.697  26.761   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0      32.731  24.753   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0      35.154  14.653   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0      40.079  10.447   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0      40.833  11.873   0.000  0.00  0.00           H+0
HETATM  182  H   UNK     0      44.104  17.324   0.000  0.00  0.00           H+0
HETATM  183  H   UNK     0      46.587  22.516   0.000  0.00  0.00           H+0
HETATM  184  H   UNK     0      46.569  19.167   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0      46.144  15.928   0.000  0.00  0.00           H+0
HETATM  186  H   UNK     0      45.432  18.796   0.000  0.00  0.00           H+0
HETATM  187  H   UNK     0      32.200  22.689   0.000  0.00  0.00           H+0
HETATM  188  H   UNK     0      41.632  21.609   0.000  0.00  0.00           H+0
HETATM  189  H   UNK     0      36.348  18.082   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18  156                                             
CONECT   17   16                                                            
CONECT   18   16   19  128  157                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22  126  158                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26  159                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27  124  160                                             
CONECT   27   26   28                                                       
CONECT   28   27   29  122  161                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   33  162                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   60  163                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   55  164                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40  165                                             
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42  166                                             
CONECT   41   40                                                            
CONECT   42   40   43   55  167                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   53  168                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   49  169                                             
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51  170                                             
CONECT   50   49                                                            
CONECT   51   49   52   53  171                                             
CONECT   52   51                                                            
CONECT   53   51   44   54  172                                             
CONECT   54   53                                                            
CONECT   55   42   35   56  173                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   33   61  122  174                                             
CONECT   61   60   62                                                       
CONECT   62   61   63   72  119                                             
CONECT   63   62   64                                                       
CONECT   64   63   65   66  175                                             
CONECT   65   64                                                            
CONECT   66   64   67   71  176                                             
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   66   72   73                                                  
CONECT   72   71   62                                                       
CONECT   73   71   74   75  177                                             
CONECT   74   73                                                            
CONECT   75   73   76   78  178                                             
CONECT   76   75   77                                                       
CONECT   77   76                                                            
CONECT   78   75   79                                                       
CONECT   79   78   80   89  116                                             
CONECT   80   79   81                                                       
CONECT   81   80   82   83  179                                             
CONECT   82   81                                                            
CONECT   83   81   84   88  180                                             
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   83   89   90                                                  
CONECT   89   88   79                                                       
CONECT   90   88   91   92  181                                             
CONECT   91   90                                                            
CONECT   92   90   93   95  182                                             
CONECT   93   92   94                                                       
CONECT   94   93                                                            
CONECT   95   92   96                                                       
CONECT   96   95   97  106  113                                             
CONECT   97   96   98                                                       
CONECT   98   97   99  100  183                                             
CONECT   99   98                                                            
CONECT  100   98  101  105  184                                             
CONECT  101  100  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105  100  106  107                                                  
CONECT  106  105   96                                                       
CONECT  107  105  108  109  185                                             
CONECT  108  107                                                            
CONECT  109  107  110  111  186                                             
CONECT  110  109                                                            
CONECT  111  109  112                                                       
CONECT  112  111                                                            
CONECT  113   96  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113                                                            
CONECT  116   79  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116                                                            
CONECT  119   62  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119                                                            
CONECT  122   60   28  123  187                                             
CONECT  123  122                                                            
CONECT  124   26  125  126  188                                             
CONECT  125  124                                                            
CONECT  126  124   21  127  189                                             
CONECT  127  126                                                            
CONECT  128   18  129                                                       
CONECT  129  128  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129  132                                                       
CONECT  132  131  133                                                       
CONECT  133  132  134                                                       
CONECT  134  133  135                                                       
CONECT  135  134  136                                                       
CONECT  136  135  137                                                       
CONECT  137  136  138                                                       
CONECT  138  137  139                                                       
CONECT  139  138  140                                                       
CONECT  140  139  141                                                       
CONECT  141  140  142                                                       
CONECT  142  141  143                                                       
CONECT  143  142  144                                                       
CONECT  144  143  145                                                       
CONECT  145  144  146                                                       
CONECT  146  145  147                                                       
CONECT  147  146  148                                                       
CONECT  148  147  149                                                       
CONECT  149  148  150                                                       
CONECT  150  149  151                                                       
CONECT  151  150  152                                                       
CONECT  152  151  153                                                       
CONECT  153  152  154                                                       
CONECT  154  153  155                                                       
CONECT  155  154                                                            
CONECT  156   16                                                            
CONECT  157   18                                                            
CONECT  158   21                                                            
CONECT  159   23                                                            
CONECT  160   26                                                            
CONECT  161   28                                                            
CONECT  162   30                                                            
CONECT  163   33                                                            
CONECT  164   35                                                            
CONECT  165   37                                                            
CONECT  166   40                                                            
CONECT  167   42                                                            
CONECT  168   44                                                            
CONECT  169   46                                                            
CONECT  170   49                                                            
CONECT  171   51                                                            
CONECT  172   53                                                            
CONECT  173   55                                                            
CONECT  174   60                                                            
CONECT  175   64                                                            
CONECT  176   66                                                            
CONECT  177   73                                                            
CONECT  178   75                                                            
CONECT  179   81                                                            
CONECT  180   83                                                            
CONECT  181   90                                                            
CONECT  182   92                                                            
CONECT  183   98                                                            
CONECT  184  100                                                            
CONECT  185  107                                                            
CONECT  186  109                                                            
CONECT  187  122                                                            
CONECT  188  124                                                            
CONECT  189  126                                                            
MASTER        0    0    0    0    0    0    0    0  189    0  390    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀₄H₁₈₂N₄O₄₇

Average Mass

2240.5565 Da

Monoisotopic Mass

2239.19744 Da

IUPAC Name

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-3-acetamido-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C104H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(125)108-62(63(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-142-96-86(134)84(132)89(72(54-114)145-96)148-98-87(135)94(90(73(55-115)146-98)149-95-61(45-57(3)116)88(80(128)69(51-111)143-95)147-97-85(133)83(131)79(127)68(50-110)144-97)155-104(101(140)141)48-66(123)77(107-60(6)119)93(154-104)82(130)71(53-113)151-103(100(138)139)47-65(122)76(106-59(5)118)92(153-103)81(129)70(52-112)150-102(99(136)137)46-64(121)75(105-58(4)117)91(152-102)78(126)67(124)49-109/h21-22,61-73,75-98,109-115,120-124,126-135H,7-20,23-56H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,125)(H,136,137)(H,138,139)(H,140,141)/t61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79+,80+,81-,82-,83+,84?,85-,86-,87-,88-,89-,90?,91?,92?,93?,94-,95?,96-,97+,98?,102-,103-,104+/m1/s1

InChI Key

KEYCKIGVOLAROR-WYVXREEOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.46	ALOGPS
logP	1.59	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	47	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	819.65 Å²	ChemAxon
Rotatable Bond Count	75	ChemAxon
Refractivity	535.34 m³·mol⁻¹	ChemAxon
Polarizability	238.86 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028675

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ganglioside GT1c (d18:0/26:1(17Z)) (NP0338972)

MOL for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

3D MOL for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

3D SDF for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

3D-SDF for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

PDB for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

3D PDB for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

SMILES for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

INCHI for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

Structure for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))

3D Structure for NP0338972 (Ganglioside GT1c (d18:0/26:1(17Z)))