NP-MRD: Showing NP-Card for Ganglioside GT1c (d18:1/24:0) (NP0338947)

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Record Information

Version

2.0

Created at

2024-09-11 18:53:07 UTC

Updated at

2024-09-11 18:53:08 UTC

NP-MRD ID

NP0338947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganglioside GT1c (d18:1/24:0)

Description

Ganglioside GT1c (d18:1/24:0) Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. Ganglioside GT1c (d18:1/24:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652307191923512D          

187193  0  0  1  0            999 V2000
  -27.2599  -11.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5867  -11.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -24.2853  -11.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5468  -11.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8231  -11.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1034  -11.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3880  -11.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6726  -11.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7279   -9.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -9.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -8.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8261  -12.6503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307191923512D          

187193  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0338947

> <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)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[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/C102H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(123)106-60(61(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-140-94-84(132)82(130)87(70(52-112)143-94)146-96-85(133)92(88(71(53-113)144-96)147-93-59(43-55(3)114)86(78(126)67(49-109)141-93)145-95-83(131)81(129)77(125)66(48-108)142-95)153-102(99(138)139)46-64(121)75(105-58(6)117)91(152-102)80(128)69(51-111)149-101(98(136)137)45-63(120)74(104-57(5)116)90(151-101)79(127)68(50-110)148-100(97(134)135)44-62(119)73(103-56(4)115)89(150-100)76(124)65(122)47-107/h39,41,59-71,73-96,107-113,118-122,124-133H,7-38,40,42-54H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/t59-,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+,100-,101-,102+/m1/s1

> <INCHI_KEY>
IAWNZHMRBJMGSX-QELNAKMKSA-N

> <FORMULA>
C102H178N4O47

> <MOLECULAR_WEIGHT>
2212.5033

> <EXACT_MASS>
2211.16613895

> <JCHEM_ACCEPTOR_COUNT>
47

> <JCHEM_ATOM_COUNT>
331

> <JCHEM_AVERAGE_POLARIZABILITY>
235.62039252823652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.8606023949999988

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.773637124236295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197147157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165

> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000004

> <JCHEM_REFRACTIVITY>
525.9807999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
73

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0     -50.885 -22.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -49.629 -21.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -48.228 -22.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -46.767 -21.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -45.333 -22.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -43.954 -21.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -42.603 -22.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -41.260 -21.379   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -39.924 -22.147   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -38.589 -21.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -37.257 -22.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -35.923 -21.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -34.591 -22.157   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -33.257 -21.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -31.926 -22.161   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -30.592 -21.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -29.260 -22.165   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -27.926 -21.395   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -26.595 -22.169   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -25.260 -21.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.926 -22.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.590 -21.404   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.258 -22.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.878 -21.497   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -19.976 -19.961   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0     -18.490 -22.183   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -17.444 -21.053   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.077 -21.861   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.612 -21.375   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.268 -22.188   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.934 -21.420   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.603 -22.191   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.797 -20.578   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.863 -19.414   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.605 -23.730   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.290 -24.575   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.940 -23.672   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.974 -22.134   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.658 -21.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.947 -20.467   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.212 -19.610   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.309 -22.076   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.204 -21.144   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.637 -19.546   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.712 -18.941   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.745 -17.402   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.853 -16.005   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.173 -14.583   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.095 -16.662   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.597 -15.154   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.410 -17.460   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.976 -16.259   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.793 -15.181   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.470 -14.395   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.491 -12.856   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.168 -12.069   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.188 -10.530   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.833 -12.104   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.854 -10.565   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -8.156 -12.891   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.498 -12.139   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.135 -14.430   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -9.726 -14.436   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.376 -18.999   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.959 -18.599   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.435 -17.897   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.450 -16.361   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -9.968 -17.347   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -5.275 -23.614   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.922 -24.429   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.611 -23.556   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.625 -22.399   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.131 -20.942   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -4.750 -20.272   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -1.622 -20.642   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      -0.712 -19.364   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      -1.589 -18.076   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -3.373 -18.115   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -0.206 -17.211   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -0.607 -21.798   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -1.102 -23.256   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       0.875 -21.259   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       1.516 -19.885   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       1.761 -22.574   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       1.061 -24.003   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       0.397 -25.436   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       3.329 -22.369   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       4.441 -23.512   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       4.999 -24.946   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       6.520 -25.180   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       6.775 -26.728   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       7.483 -23.980   0.000  0.00  0.00           C+0
HETATM   93  N   UNK     0       8.844 -24.909   0.000  0.00  0.00           N+0
HETATM   94  C   UNK     0      10.065 -25.904   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      10.395 -27.424   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      11.634 -26.260   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       6.925 -22.546   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0       5.404 -22.312   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       8.261 -21.634   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0       9.815 -21.645   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       7.990 -20.038   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       9.614 -19.777   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      11.170 -19.345   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       6.415 -19.477   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0       5.251 -18.243   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       4.237 -17.086   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       4.732 -15.629   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0       3.463 -14.709   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0       6.241 -15.329   0.000  0.00  0.00           C+0
HETATM  110  N   UNK     0       5.935 -13.715   0.000  0.00  0.00           N+0
HETATM  111  C   UNK     0       5.532 -12.193   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       4.302 -11.240   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0       5.997 -10.650   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0       7.256 -16.486   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0       6.761 -17.943   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0       8.763 -15.737   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      10.213 -16.198   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0       9.939 -14.632   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0       9.101 -13.253   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0      11.452 -13.926   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0      12.194 -12.571   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0       3.665 -18.668   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0       3.792 -20.193   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       2.357 -17.803   0.000  0.00  0.00           O+0
HETATM  125  C   UNK     0       3.437 -24.893   0.000  0.00  0.00           C+0
HETATM  126  O   UNK     0       2.425 -26.766   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       3.030 -26.457   0.000  0.00  0.00           O+0
HETATM  128  C   UNK     0      -2.361 -25.248   0.000  0.00  0.00           C+0
HETATM  129  O   UNK     0      -3.382 -26.464   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      -1.396 -26.500   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0      -6.591 -24.412   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      -6.730 -25.984   0.000  0.00  0.00           O+0
HETATM  133  C   UNK     0     -11.939 -24.498   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0     -12.314 -26.072   0.000  0.00  0.00           O+0
HETATM  135  C   UNK     0     -13.271 -23.726   0.000  0.00  0.00           C+0
HETATM  136  O   UNK     0     -14.394 -24.910   0.000  0.00  0.00           O+0
HETATM  137  C   UNK     0     -17.428 -19.514   0.000  0.00  0.00           C+0
HETATM  138  O   UNK     0     -16.087 -18.758   0.000  0.00  0.00           O+0
HETATM  139  C   UNK     0     -18.752 -18.731   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0     -18.736 -17.192   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0     -17.395 -16.436   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0     -17.379 -14.898   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0     -16.039 -14.142   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0     -16.023 -12.603   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0     -14.682 -11.848   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0     -14.666 -10.309   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0     -13.326  -9.554   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0     -13.310  -8.015   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0     -11.969  -7.259   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0     -11.953  -5.720   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0     -10.613  -4.965   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0     -10.597  -3.426   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      -9.256  -2.671   0.000  0.00  0.00           C+0
HETATM  154  H   UNK     0     -17.668 -22.696   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0     -13.674 -20.815   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      -9.078 -23.255   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0     -10.821 -25.445   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      -9.812 -23.934   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      -6.005 -19.817   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      -3.795 -23.237   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0      -2.401 -20.525   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      -2.409 -15.388   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0      -5.661 -15.280   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      -6.801 -16.850   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0      -5.410 -16.681   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0      -5.486 -11.259   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0      -8.037 -11.246   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0      -9.959 -12.926   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0      -9.402 -15.534   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0      -6.897 -19.436   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      -5.832 -25.235   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      -3.837 -18.920   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0       0.134 -19.549   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      -0.276 -20.293   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0       3.023 -23.515   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0       7.836 -26.163   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0       9.202 -23.824   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0       8.149 -23.170   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0       7.302 -18.631   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0       4.759 -14.139   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0       7.438 -14.692   0.000  0.00  0.00           H+0
HETATM  182  H   UNK     0       9.740 -17.170   0.000  0.00  0.00           H+0
HETATM  183  H   UNK     0       8.433 -13.927   0.000  0.00  0.00           H+0
HETATM  184  H   UNK     0      -7.867 -25.533   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0     -13.231 -25.706   0.000  0.00  0.00           H+0
HETATM  186  H   UNK     0     -14.753 -23.814   0.000  0.00  0.00           H+0
HETATM  187  H   UNK     0     -16.287 -20.795   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28  137  154                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31  135  155                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   35  156                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36  133  157                                             
CONECT   36   35   37                                                       
CONECT   37   36   38  131  158                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   42  159                                             
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   69  160                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   64  161                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   49  162                                             
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51  163                                             
CONECT   50   49                                                            
CONECT   51   49   52   64  164                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   62  165                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   58  166                                             
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   59   60  167                                             
CONECT   59   58                                                            
CONECT   60   58   61   62  168                                             
CONECT   61   60                                                            
CONECT   62   60   53   63  169                                             
CONECT   63   62                                                            
CONECT   64   51   44   65  170                                             
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   42   70  131  171                                             
CONECT   70   69   71                                                       
CONECT   71   70   72   81  128                                             
CONECT   72   71   73                                                       
CONECT   73   72   74   75  172                                             
CONECT   74   73                                                            
CONECT   75   73   76   80  173                                             
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   75   81   82                                                  
CONECT   81   80   71                                                       
CONECT   82   80   83   84  174                                             
CONECT   83   82                                                            
CONECT   84   82   85   87  175                                             
CONECT   85   84   86                                                       
CONECT   86   85                                                            
CONECT   87   84   88                                                       
CONECT   88   87   89   98  125                                             
CONECT   89   88   90                                                       
CONECT   90   89   91   92  176                                             
CONECT   91   90                                                            
CONECT   92   90   93   97  177                                             
CONECT   93   92   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   92   98   99                                                  
CONECT   98   97   88                                                       
CONECT   99   97  100  101  178                                             
CONECT  100   99                                                            
CONECT  101   99  102  104  179                                             
CONECT  102  101  103                                                       
CONECT  103  102                                                            
CONECT  104  101  105                                                       
CONECT  105  104  106  115  122                                             
CONECT  106  105  107                                                       
CONECT  107  106  108  109  180                                             
CONECT  108  107                                                            
CONECT  109  107  110  114  181                                             
CONECT  110  109  111                                                       
CONECT  111  110  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114  109  115  116                                                  
CONECT  115  114  105                                                       
CONECT  116  114  117  118  182                                             
CONECT  117  116                                                            
CONECT  118  116  119  120  183                                             
CONECT  119  118                                                            
CONECT  120  118  121                                                       
CONECT  121  120                                                            
CONECT  122  105  123  124                                                  
CONECT  123  122                                                            
CONECT  124  122                                                            
CONECT  125   88  126  127                                                  
CONECT  126  125                                                            
CONECT  127  125                                                            
CONECT  128   71  129  130                                                  
CONECT  129  128                                                            
CONECT  130  128                                                            
CONECT  131   69   37  132  184                                             
CONECT  132  131                                                            
CONECT  133   35  134  135  185                                             
CONECT  134  133                                                            
CONECT  135  133   30  136  186                                             
CONECT  136  135                                                            
CONECT  137   27  138  139  187                                             
CONECT  138  137                                                            
CONECT  139  137  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                                                            
CONECT  154   27                                                            
CONECT  155   30                                                            
CONECT  156   32                                                            
CONECT  157   35                                                            
CONECT  158   37                                                            
CONECT  159   39                                                            
CONECT  160   42                                                            
CONECT  161   44                                                            
CONECT  162   46                                                            
CONECT  163   49                                                            
CONECT  164   51                                                            
CONECT  165   53                                                            
CONECT  166   55                                                            
CONECT  167   58                                                            
CONECT  168   60                                                            
CONECT  169   62                                                            
CONECT  170   64                                                            
CONECT  171   69                                                            
CONECT  172   73                                                            
CONECT  173   75                                                            
CONECT  174   82                                                            
CONECT  175   84                                                            
CONECT  176   90                                                            
CONECT  177   92                                                            
CONECT  178   99                                                            
CONECT  179  101                                                            
CONECT  180  107                                                            
CONECT  181  109                                                            
CONECT  182  116                                                            
CONECT  183  118                                                            
CONECT  184  131                                                            
CONECT  185  133                                                            
CONECT  186  135                                                            
CONECT  187  137                                                            
MASTER        0    0    0    0    0    0    0    0  187    0  386    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀₂H₁₇₈N₄O₄₇

Average Mass

2212.5033 Da

Monoisotopic Mass

2211.16614 Da

IUPAC Name

(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-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}-5-acetamido-4-hydroxyoxane-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)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[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/C102H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(123)106-60(61(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-140-94-84(132)82(130)87(70(52-112)143-94)146-96-85(133)92(88(71(53-113)144-96)147-93-59(43-55(3)114)86(78(126)67(49-109)141-93)145-95-83(131)81(129)77(125)66(48-108)142-95)153-102(99(138)139)46-64(121)75(105-58(6)117)91(152-102)80(128)69(51-111)149-101(98(136)137)45-63(120)74(104-57(5)116)90(151-101)79(127)68(50-110)148-100(97(134)135)44-62(119)73(103-56(4)115)89(150-100)76(124)65(122)47-107/h39,41,59-71,73-96,107-113,118-122,124-133H,7-38,40,42-54H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/t59-,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+,100-,101-,102+/m1/s1

InChI Key

IAWNZHMRBJMGSX-QELNAKMKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Gangliosides

Alternative Parents

Substituents

Neuaca2-3galb1-4glcb-cer_backbone
Glycosyl-n-acylsphingosine
Oligosaccharide
N-acylneuraminic acid
N-acylneuraminic acid or derivatives
Neuraminic acid
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Ketal
Fatty amide
N-acyl-amine
Oxane
Fatty acyl
Pyran
Acetamide
Ketone
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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	1.29	ALOGPS
logP	0.86	ChemAxon
logS	-3.9	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	73	ChemAxon
Refractivity	525.98 m³·mol⁻¹	ChemAxon
Polarizability	235.62 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

HMDB0012017

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028686

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

Showing NP-Card for Ganglioside GT1c (d18:1/24:0) (NP0338947)

MOL for NP0338947 (Ganglioside GT1c (d18:1/24:0))

3D MOL for NP0338947 (Ganglioside GT1c (d18:1/24:0))

3D SDF for NP0338947 (Ganglioside GT1c (d18:1/24:0))

3D-SDF for NP0338947 (Ganglioside GT1c (d18:1/24:0))

PDB for NP0338947 (Ganglioside GT1c (d18:1/24:0))

3D PDB for NP0338947 (Ganglioside GT1c (d18:1/24:0))

SMILES for NP0338947 (Ganglioside GT1c (d18:1/24:0))

INCHI for NP0338947 (Ganglioside GT1c (d18:1/24:0))

Structure for NP0338947 (Ganglioside GT1c (d18:1/24:0))

3D Structure for NP0338947 (Ganglioside GT1c (d18:1/24:0))