NP-MRD: Showing NP-Card for Ganglioside GD3 (d18:0/18:1(11Z)) (NP0338970)

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Record Information

Version

2.0

Created at

2024-09-11 19:01:10 UTC

Updated at

2024-09-11 19:01:10 UTC

NP-MRD ID

NP0338970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganglioside GD3 (d18:0/18:1(11Z))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251207022D          

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M  END


  Mrv0541 02251207022D          

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    6.0515   25.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5284   21.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2423   17.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5274   19.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8401   22.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7727   21.7795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7820   20.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1597   15.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7541   14.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5560   14.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0338970

> <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@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCC=CCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h15,17,44-51,53-66,74-77,80-83,85-90H,5-14,16,18-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60?,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1

> <INCHI_KEY>
ONIRRRFTPWTIDH-PFUXDROUSA-N

> <FORMULA>
C70H125N3O29

> <MOLECULAR_WEIGHT>
1472.7442

> <EXACT_MASS>
1471.839875053

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
163.36640148122473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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>
2.09

> <JCHEM_LOGP>
3.2524458289999965

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1223218442132237

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.454421084205437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.65580340121359

> <JCHEM_POLAR_SURFACE_AREA>
518.96

> <JCHEM_REFRACTIVITY>
360.5009

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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       4.557  18.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.927  20.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.407  20.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.776  22.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.256  22.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.626  23.999   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.105  24.426   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.475  25.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.955  26.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.324  27.842   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.804  28.270   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.174  29.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.653  30.191   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.023  31.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.503  32.113   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.872  33.608   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.763  34.676   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.352  34.035   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.722  35.530   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.612  36.598   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.982  38.093   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.461  38.520   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.831  40.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.311  40.442   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.421  39.374   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.722  41.082   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.092  42.577   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.982  43.645   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.352  45.139   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.242  46.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.612  47.702   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.503  48.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.763  45.780   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.148  47.274   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.393  44.285   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.916  43.842   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.804  44.926   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.126  46.309   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.590  46.414   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.296  47.945   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.731  45.135   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.281  45.879   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       7.989  46.811   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.710  48.355   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.380  47.023   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.409  43.752   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.945  43.648   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.030  42.822   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.441  42.852   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.580  41.286   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.088  40.761   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.624  40.289   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.186  40.728   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.441  39.604   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.551  38.536   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.181  37.042   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      15.669  36.584   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.702  36.614   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      13.159  35.039   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      13.519  33.475   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.094  31.956   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.131  33.168   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      11.592  37.682   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      11.962  39.177   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.044  37.044   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       8.451  37.038   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       9.152  35.743   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       8.956  34.238   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       7.976  34.593   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       7.387  33.100   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      15.093  39.902   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      15.525  41.327   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      16.687  39.688   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      14.265  46.536   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      14.525  48.156   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      15.717  47.059   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      17.503  43.218   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      18.368  42.000   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      18.242  40.655   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      17.133  41.723   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      17.872  39.160   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      16.393  38.733   0.000  0.00  0.00           O+0
HETATM   83  N   UNK     0      20.461  32.967   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0      20.092  31.473   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      18.612  31.046   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      21.201  30.405   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      20.831  28.910   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      21.941  27.842   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      21.571  26.348   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      22.681  25.280   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      22.311  23.785   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      23.421  22.717   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      23.051  21.223   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      24.160  20.155   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      23.790  18.660   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      24.900  17.592   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      24.530  16.098   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      23.051  15.670   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      22.681  14.175   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      21.201  13.749   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      20.831  12.254   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      19.352  11.827   0.000  0.00  0.00           C+0
HETATM  103  H   UNK     0      16.633  33.910   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      21.240  33.968   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      20.466  37.579   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      21.710  41.274   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      18.787  42.765   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      20.526  44.635   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      16.740  46.606   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      14.778  45.342   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      14.924  42.719   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.162  47.051   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.563  44.295   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.709  41.925   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      11.508  40.081   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      12.696  35.814   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.347  35.737   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.547  38.099   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.478  35.234   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      19.674  43.481   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      17.222  38.938   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      18.461  37.514   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  103                                             
CONECT   17   16                                                            
CONECT   18   16   19   83  104                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   81  105                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26  106                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   79  107                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   77  108                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   33  109                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35  110                                             
CONECT   34   33                                                            
CONECT   35   33   36   77  111                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   47   74                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41  112                                             
CONECT   40   39                                                            
CONECT   41   39   42   46  113                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   48                                                  
CONECT   47   46   37                                                       
CONECT   48   46   49   50  114                                             
CONECT   49   48                                                            
CONECT   50   48   51   53  115                                             
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55   64   71                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58  116                                             
CONECT   57   56                                                            
CONECT   58   56   59   63  117                                             
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   64   65                                                  
CONECT   64   63   54                                                       
CONECT   65   63   66   67  118                                             
CONECT   66   65                                                            
CONECT   67   65   68   69  119                                             
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71   54   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   37   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   35   28   78  120                                             
CONECT   78   77                                                            
CONECT   79   26   80   81  121                                             
CONECT   80   79                                                            
CONECT   81   79   21   82  122                                             
CONECT   82   81                                                            
CONECT   83   18   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101                                                            
CONECT  103   16                                                            
CONECT  104   18                                                            
CONECT  105   21                                                            
CONECT  106   23                                                            
CONECT  107   26                                                            
CONECT  108   28                                                            
CONECT  109   30                                                            
CONECT  110   33                                                            
CONECT  111   35                                                            
CONECT  112   39                                                            
CONECT  113   41                                                            
CONECT  114   48                                                            
CONECT  115   50                                                            
CONECT  116   56                                                            
CONECT  117   58                                                            
CONECT  118   65                                                            
CONECT  119   67                                                            
CONECT  120   77                                                            
CONECT  121   79                                                            
CONECT  122   81                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  250    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₀H₁₂₅N₃O₂₉

Average Mass

1472.7442 Da

Monoisotopic Mass

1471.83988 Da

IUPAC Name

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCC=CCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h15,17,44-51,53-66,74-77,80-83,85-90H,5-14,16,18-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60?,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1

InChI Key

ONIRRRFTPWTIDH-PFUXDROUSA-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
Ketal
Fatty acyl
Pyran
Oxane
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
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	2.09	ALOGPS
logP	3.25	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	518.96 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	360.5 m³·mol⁻¹	ChemAxon
Polarizability	163.37 Å³	ChemAxon
Number of Rings	4	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

FDB028529

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 GD3 (d18:0/18:1(11Z)) (NP0338970)

MOL for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

3D MOL for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

3D SDF for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

3D-SDF for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

PDB for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

3D PDB for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

SMILES for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

INCHI for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

Structure for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))

3D Structure for NP0338970 (Ganglioside GD3 (d18:0/18:1(11Z)))