NP-MRD: Showing NP-Card for Ganglioside GT1b (d18:0/18:1(11Z)) (NP0338833)

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Record Information

Version

2.0

Created at

2024-09-11 18:08:37 UTC

Updated at

2024-09-11 18:08:37 UTC

NP-MRD ID

NP0338833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganglioside GT1b (d18:0/18:1(11Z))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251203372D          

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M  END


  Mrv0541 02251203372D          

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M  END
> <DATABASE_ID>
NP0338833

> <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])(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)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

> <INCHI_IDENTIFIER>
InChI=1S/C96H166N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(118)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-76(125)75(124)80(64(46-106)137-88)140-90-78(127)86(147-96(93(132)133)40-58(115)69(99-52(6)111)84(145-96)74(123)63(45-105)142-94(91(128)129)38-56(113)67(97-50(4)109)82(143-94)70(119)59(116)41-101)81(65(47-107)138-90)141-87-53(37-49(3)108)79(72(121)61(43-103)135-87)139-89-77(126)85(73(122)62(44-104)136-89)146-95(92(130)131)39-57(114)68(98-51(5)110)83(144-95)71(120)60(117)42-102/h17,19,53-65,67-90,101-107,112-117,119-127H,7-16,18,20-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/t53-,54+,55-,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71?,72+,73+,74-,75-,76-,77-,78-,79-,80-,81+,82?,83?,84?,85+,86?,87?,88-,89+,90+,94-,95+,96+/m1/s1

> <INCHI_KEY>
BIFFYSBTZUHUGO-YVFUOWPDSA-N

> <FORMULA>
C96H166N4O47

> <MOLECULAR_WEIGHT>
2128.3438

> <EXACT_MASS>
2127.072238566

> <JCHEM_ACCEPTOR_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
226.69463077017514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(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-11-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}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-1.9627170549999997

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.818398623336933

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.31429534512401

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368

> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000004

> <JCHEM_REFRACTIVITY>
498.5287999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
67

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(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-11-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}-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     -28.785 -15.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -28.415 -14.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.935 -14.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.565 -12.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.086 -12.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.716 -10.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.236 -10.222   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.866  -8.728   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.387  -8.301   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.017  -6.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.537  -6.378   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.167  -4.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.688  -4.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.318  -2.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.838  -2.534   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.468  -1.039   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -16.578   0.028   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.989  -0.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.619   0.883   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -14.728   1.950   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -14.359   3.445   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.879   3.872   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -12.509   5.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.029   5.795   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.920   4.727   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.619   6.435   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.249   7.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.359   8.998   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -15.838   8.571   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -16.948   9.639   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.427   9.211   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -18.797   7.717   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -16.578  11.134   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -17.688  12.201   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -19.167  11.774   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -19.537  10.279   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -21.017   9.852   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -21.387   8.357   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -22.866   7.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -22.126  10.920   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -23.606  10.493   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -21.756  12.415   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -22.866  13.483   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -24.346  13.055   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -24.716  11.561   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -26.195  11.134   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -26.565   9.639   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -28.045   9.211   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -27.305  12.201   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -28.785  11.774   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -26.935  13.696   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -28.045  14.764   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -29.524  14.337   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -31.061  14.441   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -31.920  13.163   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -33.456  13.268   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -31.242  11.780   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0     -32.101  10.502   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0     -33.637  10.607   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -34.315  11.990   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -34.496   9.328   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -29.706  11.676   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -28.847  12.954   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -29.028  10.293   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -27.492  10.188   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -29.887   9.015   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -29.209   7.631   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -31.423   9.119   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -32.282   7.841   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -29.688  15.868   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -31.096  16.492   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -28.444  16.776   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -25.455  14.123   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -25.086  15.618   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -20.277  12.842   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -19.907  14.337   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -21.017  15.405   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -22.496  14.978   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -21.127  16.941   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -15.098  11.561   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -14.728  13.055   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -13.249  13.483   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -11.712  13.378   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -10.854  14.656   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -9.317  14.552   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0     -11.531  16.039   0.000  0.00  0.00           C+0
HETATM   87  N   UNK     0     -10.672  17.317   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0      -9.136  17.213   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -8.458  15.830   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -8.277  18.491   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -13.068  16.144   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -13.926  14.866   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0     -13.745  17.527   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0     -12.886  18.805   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0     -15.281  17.631   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -15.959  19.014   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0     -15.100  20.293   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -16.140  16.353   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0     -17.677  16.458   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -19.156  16.031   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -20.266  17.098   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0     -21.714  17.623   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0     -19.896  18.593   0.000  0.00  0.00           C+0
HETATM  104  N   UNK     0     -21.006  19.661   0.000  0.00  0.00           N+0
HETATM  105  C   UNK     0     -22.485  19.234   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -23.595  20.302   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0     -22.855  17.739   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0     -18.417  19.021   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0     -17.307  17.953   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0     -18.047  20.516   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0     -16.567  20.943   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0     -19.156  21.583   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0     -20.636  21.156   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0     -18.787  23.078   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0     -19.896  24.146   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0     -17.513  14.927   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0     -18.757  14.019   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0     -16.105  14.303   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0     -13.085  11.951   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0     -13.082  10.411   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0     -11.677  11.327   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0     -13.989  10.493   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0     -12.773   9.547   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0     -15.098   6.008   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0     -16.208   7.076   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0     -15.468   4.513   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0     -16.948   4.086   0.000  0.00  0.00           O+0
HETATM  128  N   UNK     0     -12.879  -1.680   0.000  0.00  0.00           N+0
HETATM  129  C   UNK     0     -13.249  -3.175   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0     -14.728  -3.602   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0     -12.139  -4.243   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0     -12.509  -5.738   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0     -11.399  -6.805   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0     -11.769  -8.301   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0     -10.660  -9.368   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0     -11.029 -10.863   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      -9.920 -11.931   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0     -10.290 -13.426   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      -9.180 -14.494   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      -9.550 -15.989   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      -8.440 -17.056   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      -8.810 -18.551   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0     -10.290 -18.978   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0     -10.660 -20.473   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0     -12.139 -20.901   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0     -12.509 -22.395   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0     -11.399 -23.463   0.000  0.00  0.00           C+0
HETATM  148  H   UNK     0     -17.388  -1.229   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0     -15.507  -0.116   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0     -12.848   2.132   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0     -11.204   6.797   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0     -13.955   8.290   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0     -14.884   7.243   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0     -19.096   9.027   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0     -15.594  10.844   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0     -19.559   9.531   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0     -23.359   9.567   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0     -22.977  12.448   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0     -21.386  14.392   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0     -23.351  11.441   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0     -28.130  11.167   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0     -29.669  10.883   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0     -26.837  16.020   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0     -32.946  11.232   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0     -28.619  12.416   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0     -30.354   7.891   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0     -29.620   6.830   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0     -26.391  15.359   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0     -19.044  10.978   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0     -17.502  11.132   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      -9.926  16.368   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0     -11.599  17.829   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0     -12.044  18.821   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0     -16.496  18.304   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0     -17.806  19.199   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0     -19.857  20.649   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0     -16.713  17.522   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0     -19.159  19.422   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0     -15.830   9.863   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0     -15.363   3.802   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0     -16.986   3.228   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  148                                             
CONECT   17   16                                                            
CONECT   18   16   19  128  149                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22  126  150                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26  151                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27  124  152                                             
CONECT   27   26   28                                                       
CONECT   28   27   29  122  153                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   33  154                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   80  155                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   75  156                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40  157                                             
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42  158                                             
CONECT   41   40                                                            
CONECT   42   40   43   75  159                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   73  160                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   49  161                                             
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51  162                                             
CONECT   50   49                                                            
CONECT   51   49   52   73  163                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   63   70                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   57  164                                             
CONECT   56   55                                                            
CONECT   57   55   58   62  165                                             
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  166                                             
CONECT   65   64                                                            
CONECT   66   64   67   68  167                                             
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  168                                             
CONECT   74   73                                                            
CONECT   75   42   35   76  169                                             
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   33   81  122  170                                             
CONECT   81   80   82                                                       
CONECT   82   81   83   92  119                                             
CONECT   83   82   84                                                       
CONECT   84   83   85   86  171                                             
CONECT   85   84                                                            
CONECT   86   84   87   91  172                                             
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  173                                             
CONECT   94   93                                                            
CONECT   95   93   96   98  174                                             
CONECT   96   95   97                                                       
CONECT   97   96                                                            
CONECT   98   95   99                                                       
CONECT   99   98  100  109  116                                             
CONECT  100   99  101                                                       
CONECT  101  100  102  103  175                                             
CONECT  102  101                                                            
CONECT  103  101  104  108  176                                             
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  177                                             
CONECT  111  110                                                            
CONECT  112  110  113  114  178                                             
CONECT  113  112                                                            
CONECT  114  112  115                                                       
CONECT  115  114                                                            
CONECT  116   99  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116                                                            
CONECT  119   82  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119                                                            
CONECT  122   80   28  123  179                                             
CONECT  123  122                                                            
CONECT  124   26  125  126  180                                             
CONECT  125  124                                                            
CONECT  126  124   21  127  181                                             
CONECT  127  126                                                            
CONECT  128   18  129                                                       
CONECT  129  128  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129  132                                                       
CONECT  132  131  133                                                       
CONECT  133  132  134                                                       
CONECT  134  133  135                                                       
CONECT  135  134  136                                                       
CONECT  136  135  137                                                       
CONECT  137  136  138                                                       
CONECT  138  137  139                                                       
CONECT  139  138  140                                                       
CONECT  140  139  141                                                       
CONECT  141  140  142                                                       
CONECT  142  141  143                                                       
CONECT  143  142  144                                                       
CONECT  144  143  145                                                       
CONECT  145  144  146                                                       
CONECT  146  145  147                                                       
CONECT  147  146                                                            
CONECT  148   16                                                            
CONECT  149   18                                                            
CONECT  150   21                                                            
CONECT  151   23                                                            
CONECT  152   26                                                            
CONECT  153   28                                                            
CONECT  154   30                                                            
CONECT  155   33                                                            
CONECT  156   35                                                            
CONECT  157   37                                                            
CONECT  158   40                                                            
CONECT  159   42                                                            
CONECT  160   44                                                            
CONECT  161   46                                                            
CONECT  162   49                                                            
CONECT  163   51                                                            
CONECT  164   55                                                            
CONECT  165   57                                                            
CONECT  166   64                                                            
CONECT  167   66                                                            
CONECT  168   73                                                            
CONECT  169   75                                                            
CONECT  170   80                                                            
CONECT  171   84                                                            
CONECT  172   86                                                            
CONECT  173   93                                                            
CONECT  174   95                                                            
CONECT  175  101                                                            
CONECT  176  103                                                            
CONECT  177  110                                                            
CONECT  178  112                                                            
CONECT  179  122                                                            
CONECT  180  124                                                            
CONECT  181  126                                                            
MASTER        0    0    0    0    0    0    0    0  181    0  374    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉₆H₁₆₆N₄O₄₇

Average Mass

2128.3438 Da

Monoisotopic Mass

2127.07224 Da

IUPAC Name

(2S,4S,5R)-2-{[(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-11-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}-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])(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)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

InChI Identifier

InChI=1S/C96H166N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(118)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-76(125)75(124)80(64(46-106)137-88)140-90-78(127)86(147-96(93(132)133)40-58(115)69(99-52(6)111)84(145-96)74(123)63(45-105)142-94(91(128)129)38-56(113)67(97-50(4)109)82(143-94)70(119)59(116)41-101)81(65(47-107)138-90)141-87-53(37-49(3)108)79(72(121)61(43-103)135-87)139-89-77(126)85(73(122)62(44-104)136-89)146-95(92(130)131)39-57(114)68(98-51(5)110)83(144-95)71(120)60(117)42-102/h17,19,53-65,67-90,101-107,112-117,119-127H,7-16,18,20-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/t53-,54+,55-,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71?,72+,73+,74-,75-,76-,77-,78-,79-,80-,81+,82?,83?,84?,85+,86?,87?,88-,89+,90+,94-,95+,96+/m1/s1

InChI Key

BIFFYSBTZUHUGO-YVFUOWPDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.67	ALOGPS
logP	-2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.31	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	67	ChemAxon
Refractivity	498.53 m³·mol⁻¹	ChemAxon
Polarizability	226.69 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028635

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 GT1b (d18:0/18:1(11Z)) (NP0338833)

MOL for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

3D MOL for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

3D SDF for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

3D-SDF for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

PDB for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

3D PDB for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

SMILES for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

INCHI for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

Structure for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))

3D Structure for NP0338833 (Ganglioside GT1b (d18:0/18:1(11Z)))