NP-MRD: Showing NP-Card for Ganglioside GQ1c (d18:0/18:1(9Z)) (NP0338955)

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Record Information

Version

2.0

Created at

2024-09-11 18:55:25 UTC

Updated at

2024-09-11 18:55:26 UTC

NP-MRD ID

NP0338955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganglioside GQ1c (d18:0/18:1(9Z))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251206382D          

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M  END


  Mrv0541 02251206382D          

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M  END
> <DATABASE_ID>
NP0338955

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

> <INCHI_IDENTIFIER>
InChI=1S/C107H183N5O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-72(133)112-58(59(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)51-152-97-84(141)83(140)88(70(49-119)155-97)158-99-86(143)95(89(71(50-120)156-99)159-96-57(38-52(3)121)87(79(136)66(45-115)153-96)157-98-85(142)94(80(137)67(46-116)154-98)166-106(102(148)149)41-62(129)74(109-54(5)123)91(163-106)78(135)65(132)44-114)167-107(103(150)151)42-63(130)76(111-56(7)125)93(165-107)82(139)69(48-118)161-105(101(146)147)40-61(128)75(110-55(6)124)92(164-105)81(138)68(47-117)160-104(100(144)145)39-60(127)73(108-53(4)122)90(162-104)77(134)64(131)43-113/h22-23,57-71,73-99,113-120,126-132,134-143H,8-21,24-51H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t57-,58+,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78-,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93?,94+,95-,96+,97-,98?,99+,104-,105-,106+,107+/m1/s1

> <INCHI_KEY>
JJBYYLTXFGMHOK-IRHSACGKSA-N

> <FORMULA>
C107H183N5O55

> <MOLECULAR_WEIGHT>
2419.5984

> <EXACT_MASS>
2418.167655091

> <JCHEM_ACCEPTOR_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
254.43273933632568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
34

> <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-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-9-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-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>
0.29

> <JCHEM_LOGP>
-4.364951001666666

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.611851049980949

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1619347183861306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368

> <JCHEM_POLAR_SURFACE_AREA>
965.2000000000006

> <JCHEM_REFRACTIVITY>
558.8000999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+00 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-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-9-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-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      -7.533 -35.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.088 -34.021   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.588 -33.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.762 -32.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.281 -31.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.628 -30.534   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.108 -30.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.518 -28.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.007 -28.637   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.576 -27.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.104 -27.008   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.669 -25.575   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.199 -25.377   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.531 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.992 -23.406   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.841 -22.124   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.092 -20.780   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.396 -22.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.877 -20.693   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.450 -20.419   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.071 -18.979   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.594 -18.763   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.168 -17.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.102 -18.741   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.387 -20.304   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.218 -16.124   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.225 -14.697   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.811 -13.986   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.045 -14.906   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.247 -14.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.773 -15.196   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.369 -16.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.637 -12.768   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.937 -12.094   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.164 -13.187   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.948 -14.711   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.160 -15.659   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.833 -17.119   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.892 -18.270   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      22.587 -15.085   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      23.604 -16.256   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.803 -13.561   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.228 -12.934   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      25.442 -13.934   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      25.195 -15.453   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      26.386 -16.427   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.466 -18.016   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      27.230 -19.371   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      27.825 -15.882   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      29.031 -16.883   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      28.073 -14.363   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      29.512 -13.733   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      30.704 -14.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.134 -15.359   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.358 -16.882   0.000  0.00  0.00           C+0
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HETATM   60  C   UNK     0      34.013 -18.971   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      33.031 -21.449   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      29.721 -17.270   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      29.497 -15.747   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      28.515 -18.225   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      27.084 -17.658   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      28.739 -19.748   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      27.532 -20.703   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      30.169 -20.315   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      30.394 -21.837   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      31.511 -13.482   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      33.049 -13.525   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      30.780 -12.128   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      26.882 -13.389   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      27.197 -11.853   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      21.591 -12.612   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.745 -11.560   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.498  -9.926   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      21.621  -8.938   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      21.038  -9.257   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      16.403 -11.849   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      16.561 -10.497   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      15.312  -9.387   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      14.559  -8.045   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      13.020  -8.026   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      12.370  -6.552   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      12.234  -9.349   0.000  0.00  0.00           C+0
HETATM   87  N   UNK     0      10.806  -8.482   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0       9.475  -7.643   0.000  0.00  0.00           C+0
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HETATM   90  O   UNK     0       7.913  -7.243   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      12.987 -10.691   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      14.526 -10.710   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      11.603 -11.584   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      10.002 -11.277   0.000  0.00  0.00           O+0
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HETATM   96  C   UNK     0      10.275 -13.504   0.000  0.00  0.00           C+0
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HETATM  100  C   UNK     0      15.494 -16.236   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      16.934 -16.780   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      17.149 -18.364   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      18.125 -15.805   0.000  0.00  0.00           C+0
HETATM  104  N   UNK     0      19.387 -17.181   0.000  0.00  0.00           N+0
HETATM  105  C   UNK     0      19.767 -18.792   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      19.224 -20.280   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      21.024 -19.743   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      17.876 -14.287   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      16.437 -13.743   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      19.239 -13.258   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      20.886 -13.972   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      19.983 -11.578   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      21.578 -11.027   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      23.346 -10.588   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      18.408 -10.882   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      17.131  -9.731   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      15.956  -8.496   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      17.164  -7.065   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0      16.943  -5.455   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0      18.702  -7.085   0.000  0.00  0.00           C+0
HETATM  121  N   UNK     0      19.062  -5.493   0.000  0.00  0.00           N+0
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HETATM  131  C   UNK     0      23.714  -5.961   0.000  0.00  0.00           C+0
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HETATM  133  C   UNK     0      15.507 -10.483   0.000  0.00  0.00           C+0
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HETATM  138  O   UNK     0      12.944 -17.280   0.000  0.00  0.00           O+0
HETATM  139  C   UNK     0      15.652  -7.507   0.000  0.00  0.00           C+0
HETATM  140  O   UNK     0      14.964  -6.037   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      17.163  -8.172   0.000  0.00  0.00           O+0
HETATM  142  C   UNK     0      14.990 -12.458   0.000  0.00  0.00           C+0
HETATM  143  O   UNK     0      13.351 -12.461   0.000  0.00  0.00           O+0
HETATM  144  C   UNK     0      11.695 -16.341   0.000  0.00  0.00           C+0
HETATM  145  O   UNK     0      10.117 -15.902   0.000  0.00  0.00           O+0
HETATM  146  C   UNK     0      11.121 -17.769   0.000  0.00  0.00           C+0
HETATM  147  O   UNK     0       9.568 -18.034   0.000  0.00  0.00           O+0
HETATM  148  N   UNK     0      10.477 -23.345   0.000  0.00  0.00           N+0
HETATM  149  C   UNK     0      10.063 -24.820   0.000  0.00  0.00           C+0
HETATM  150  O   UNK     0       8.531 -24.961   0.000  0.00  0.00           O+0
HETATM  151  C   UNK     0      10.982 -26.121   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      10.026 -27.329   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      11.100 -28.510   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      10.710 -30.001   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0      11.408 -31.443   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0      10.860 -32.881   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0      11.977 -34.021   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0      11.564 -35.503   0.000  0.00  0.00           C+0
HETATM  159  C   UNK     0      12.641 -36.602   0.000  0.00  0.00           C+0
HETATM  160  C   UNK     0      12.228 -38.085   0.000  0.00  0.00           C+0
HETATM  161  C   UNK     0      13.305 -39.184   0.000  0.00  0.00           C+0
HETATM  162  C   UNK     0      14.795 -38.801   0.000  0.00  0.00           C+0
HETATM  163  C   UNK     0      15.872 -39.900   0.000  0.00  0.00           C+0
HETATM  164  C   UNK     0      17.363 -39.517   0.000  0.00  0.00           C+0
HETATM  165  C   UNK     0      18.440 -40.616   0.000  0.00  0.00           C+0
HETATM  166  C   UNK     0      19.930 -40.233   0.000  0.00  0.00           C+0
HETATM  167  C   UNK     0      21.007 -41.331   0.000  0.00  0.00           C+0
HETATM  168  H   UNK     0       8.559 -23.485   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0       8.760 -23.549   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0      13.005 -20.202   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      15.415 -16.433   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      14.218 -13.637   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0      13.554 -15.475   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      19.388 -15.968   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0      19.633 -12.441   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0      18.345 -13.546   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0      22.709 -17.172   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0      23.934 -14.737   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0      24.035 -11.915   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0      24.864 -16.040   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0      27.546 -16.864   0.000  0.00  0.00           H+0
HETATM  182  H   UNK     0      29.150 -17.685   0.000  0.00  0.00           H+0
HETATM  183  H   UNK     0      28.845 -12.713   0.000  0.00  0.00           H+0
HETATM  184  H   UNK     0      33.378 -18.408   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0      30.248 -19.451   0.000  0.00  0.00           H+0
HETATM  186  H   UNK     0      28.225 -20.220   0.000  0.00  0.00           H+0
HETATM  187  H   UNK     0      27.854 -19.027   0.000  0.00  0.00           H+0
HETATM  188  H   UNK     0      26.317 -11.963   0.000  0.00  0.00           H+0
HETATM  189  H   UNK     0      20.465 -12.048   0.000  0.00  0.00           H+0
HETATM  190  H   UNK     0      15.587 -15.202   0.000  0.00  0.00           H+0
HETATM  191  H   UNK     0      11.473  -7.161   0.000  0.00  0.00           H+0
HETATM  192  H   UNK     0      10.263  -9.705   0.000  0.00  0.00           H+0
HETATM  193  H   UNK     0      11.165  -9.959   0.000  0.00  0.00           H+0
HETATM  194  H   UNK     0      10.478 -14.451   0.000  0.00  0.00           H+0
HETATM  195  H   UNK     0      17.226 -19.099   0.000  0.00  0.00           H+0
HETATM  196  H   UNK     0      19.448 -15.173   0.000  0.00  0.00           H+0
HETATM  197  H   UNK     0      18.719 -14.446   0.000  0.00  0.00           H+0
HETATM  198  H   UNK     0      19.453  -9.784   0.000  0.00  0.00           H+0
HETATM  199  H   UNK     0      17.862  -5.562   0.000  0.00  0.00           H+0
HETATM  200  H   UNK     0      19.874  -5.697   0.000  0.00  0.00           H+0
HETATM  201  H   UNK     0      23.294  -7.716   0.000  0.00  0.00           H+0
HETATM  202  H   UNK     0      21.631  -4.138   0.000  0.00  0.00           H+0
HETATM  203  H   UNK     0      13.153 -13.220   0.000  0.00  0.00           H+0
HETATM  204  H   UNK     0       9.901 -17.012   0.000  0.00  0.00           H+0
HETATM  205  H   UNK     0      10.506 -19.500   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  168                                             
CONECT   17   16                                                            
CONECT   18   16   19  148  169                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22  146  170                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26  171                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27  144  172                                             
CONECT   27   26   28                                                       
CONECT   28   27   29  142  173                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   33  174                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   80  175                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   75  176                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40  177                                             
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42  178                                             
CONECT   41   40                                                            
CONECT   42   40   43   75  179                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   73  180                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   49  181                                             
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51  182                                             
CONECT   50   49                                                            
CONECT   51   49   52   73  183                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   63   70                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   57  184                                             
CONECT   56   55                                                            
CONECT   57   55   58   62  185                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57   63   64                                                  
CONECT   63   62   53                                                       
CONECT   64   62   65   66  186                                             
CONECT   65   64                                                            
CONECT   66   64   67   68  187                                             
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68                                                            
CONECT   70   53   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   51   44   74  188                                             
CONECT   74   73                                                            
CONECT   75   42   35   76  189                                             
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   33   81  142  190                                             
CONECT   81   80   82                                                       
CONECT   82   81   83   92  139                                             
CONECT   83   82   84                                                       
CONECT   84   83   85   86  191                                             
CONECT   85   84                                                            
CONECT   86   84   87   91  192                                             
CONECT   87   86   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   86   92   93                                                  
CONECT   92   91   82                                                       
CONECT   93   91   94   95  193                                             
CONECT   94   93                                                            
CONECT   95   93   96   98  194                                             
CONECT   96   95   97                                                       
CONECT   97   96                                                            
CONECT   98   95   99                                                       
CONECT   99   98  100  109  136                                             
CONECT  100   99  101                                                       
CONECT  101  100  102  103  195                                             
CONECT  102  101                                                            
CONECT  103  101  104  108  196                                             
CONECT  104  103  105                                                       
CONECT  105  104  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105                                                            
CONECT  108  103  109  110                                                  
CONECT  109  108   99                                                       
CONECT  110  108  111  112  197                                             
CONECT  111  110                                                            
CONECT  112  110  113  115  198                                             
CONECT  113  112  114                                                       
CONECT  114  113                                                            
CONECT  115  112  116                                                       
CONECT  116  115  117  126  133                                             
CONECT  117  116  118                                                       
CONECT  118  117  119  120  199                                             
CONECT  119  118                                                            
CONECT  120  118  121  125  200                                             
CONECT  121  120  122                                                       
CONECT  122  121  123  124                                                  
CONECT  123  122                                                            
CONECT  124  122                                                            
CONECT  125  120  126  127                                                  
CONECT  126  125  116                                                       
CONECT  127  125  128  129  201                                             
CONECT  128  127                                                            
CONECT  129  127  130  131  202                                             
CONECT  130  129                                                            
CONECT  131  129  132                                                       
CONECT  132  131                                                            
CONECT  133  116  134  135                                                  
CONECT  134  133                                                            
CONECT  135  133                                                            
CONECT  136   99  137  138                                                  
CONECT  137  136                                                            
CONECT  138  136                                                            
CONECT  139   82  140  141                                                  
CONECT  140  139                                                            
CONECT  141  139                                                            
CONECT  142   80   28  143  203                                             
CONECT  143  142                                                            
CONECT  144   26  145  146  204                                             
CONECT  145  144                                                            
CONECT  146  144   21  147  205                                             
CONECT  147  146                                                            
CONECT  148   18  149                                                       
CONECT  149  148  150  151                                                  
CONECT  150  149                                                            
CONECT  151  149  152                                                       
CONECT  152  151  153                                                       
CONECT  153  152  154                                                       
CONECT  154  153  155                                                       
CONECT  155  154  156                                                       
CONECT  156  155  157                                                       
CONECT  157  156  158                                                       
CONECT  158  157  159                                                       
CONECT  159  158  160                                                       
CONECT  160  159  161                                                       
CONECT  161  160  162                                                       
CONECT  162  161  163                                                       
CONECT  163  162  164                                                       
CONECT  164  163  165                                                       
CONECT  165  164  166                                                       
CONECT  166  165  167                                                       
CONECT  167  166                                                            
CONECT  168   16                                                            
CONECT  169   18                                                            
CONECT  170   21                                                            
CONECT  171   23                                                            
CONECT  172   26                                                            
CONECT  173   28                                                            
CONECT  174   30                                                            
CONECT  175   33                                                            
CONECT  176   35                                                            
CONECT  177   37                                                            
CONECT  178   40                                                            
CONECT  179   42                                                            
CONECT  180   44                                                            
CONECT  181   46                                                            
CONECT  182   49                                                            
CONECT  183   51                                                            
CONECT  184   55                                                            
CONECT  185   57                                                            
CONECT  186   64                                                            
CONECT  187   66                                                            
CONECT  188   73                                                            
CONECT  189   75                                                            
CONECT  190   80                                                            
CONECT  191   84                                                            
CONECT  192   86                                                            
CONECT  193   93                                                            
CONECT  194   95                                                            
CONECT  195  101                                                            
CONECT  196  103                                                            
CONECT  197  110                                                            
CONECT  198  112                                                            
CONECT  199  118                                                            
CONECT  200  120                                                            
CONECT  201  127                                                            
CONECT  202  129                                                            
CONECT  203  142                                                            
CONECT  204  144                                                            
CONECT  205  146                                                            
MASTER        0    0    0    0    0    0    0    0  205    0  424    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀₇H₁₈₃N₅O₅₅

Average Mass

2419.5984 Da

Monoisotopic Mass

2418.16766 Da

IUPAC Name

(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-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-9-enamido)octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-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)CCCCCCCC=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@@]3(C[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C107H183N5O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-72(133)112-58(59(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)51-152-97-84(141)83(140)88(70(49-119)155-97)158-99-86(143)95(89(71(50-120)156-99)159-96-57(38-52(3)121)87(79(136)66(45-115)153-96)157-98-85(142)94(80(137)67(46-116)154-98)166-106(102(148)149)41-62(129)74(109-54(5)123)91(163-106)78(135)65(132)44-114)167-107(103(150)151)42-63(130)76(111-56(7)125)93(165-107)82(139)69(48-118)161-105(101(146)147)40-61(128)75(110-55(6)124)92(164-105)81(138)68(47-117)160-104(100(144)145)39-60(127)73(108-53(4)122)90(162-104)77(134)64(131)43-113/h22-23,57-71,73-99,113-120,126-132,134-143H,8-21,24-51H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t57-,58+,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78-,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93?,94+,95-,96+,97-,98?,99+,104-,105-,106+,107+/m1/s1

InChI Key

JJBYYLTXFGMHOK-IRHSACGKSA-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
Tetracarboxylic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
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	0.29	ALOGPS
logP	-4.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.16	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	55	ChemAxon
Hydrogen Donor Count	34	ChemAxon
Polar Surface Area	965.2 Å²	ChemAxon
Rotatable Bond Count	74	ChemAxon
Refractivity	558.8 m³·mol⁻¹	ChemAxon
Polarizability	254.43 Å³	ChemAxon
Number of Rings	8	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

FDB028606

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 GQ1c (d18:0/18:1(9Z)) (NP0338955)

MOL for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

3D MOL for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

3D SDF for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

3D-SDF for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

PDB for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

3D PDB for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

SMILES for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

INCHI for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

Structure for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))

3D Structure for NP0338955 (Ganglioside GQ1c (d18:0/18:1(9Z)))