NP-MRD: Showing NP-Card for Ganglioside GT1c (d18:1/18:1(11Z)) (NP0338740)

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Record Information

Version

2.0

Created at

2024-09-11 17:26:41 UTC

Updated at

2024-09-11 17:26:41 UTC

NP-MRD ID

NP0338740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganglioside GT1c (d18:1/18:1(11Z))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251200332D          

181187  0  0  1  0            999 V2000
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M  END


  Mrv0541 02251200332D          

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M  END
> <DATABASE_ID>
NP0338740

> <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)CCCCCCCCCC=CCCCCCC)[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/C96H164N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(117)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-78(126)76(124)81(64(46-106)137-88)140-90-79(127)86(82(65(47-107)138-90)141-87-53(37-49(3)108)80(72(120)61(43-103)135-87)139-89-77(125)75(123)71(119)60(42-102)136-89)147-96(93(132)133)40-58(115)69(99-52(6)111)85(146-96)74(122)63(45-105)143-95(92(130)131)39-57(114)68(98-51(5)110)84(145-95)73(121)62(44-104)142-94(91(128)129)38-56(113)67(97-50(4)109)83(144-94)70(118)59(116)41-101/h17,19,33,35,53-65,67-90,101-107,112-116,118-127H,7-16,18,20-32,34,36-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,117)(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>
WISFURKNQXSDRA-SMNKTYNDSA-N

> <FORMULA>
C96H164N4O47

> <MOLECULAR_WEIGHT>
2126.328

> <EXACT_MASS>
2125.056588502

> <JCHEM_ACCEPTOR_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
221.46916077975425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadec-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}-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>
0.74

> <JCHEM_LOGP>
-2.168731251666665

> <ALOGPS_LOGS>
-3.34

> <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>
499.4913999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
66

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadec-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}-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       6.619 -12.451   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.285 -11.681   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.285 -10.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.952  -9.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.952  -7.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.618  -7.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.618  -5.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.284  -4.751   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.284  -3.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.049  -2.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.049  -0.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.383  -0.131   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.383   1.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.717   2.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.717   3.719   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.383   4.489   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.049   3.719   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.383   6.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.717   6.799   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.050   6.029   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.384   6.799   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.384   8.339   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.718   9.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.718  10.649   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.384  11.419   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.051   8.339   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.385   9.109   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.385  10.649   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.616  11.397   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.051  12.959   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.718  13.729   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.384  12.959   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.385  13.729   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.432  15.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.125  15.973   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.766  15.248   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.459  16.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.101  15.336   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.793  16.150   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.510  17.601   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.202  18.414   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.868  18.326   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.919  19.865   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.611  20.679   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.253  19.953   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.946  20.767   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.587  20.041   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.280  20.855   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.996  22.306   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.689  23.120   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.355  23.032   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.406  24.571   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.662  22.218   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.021  22.944   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.176  17.513   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.534  18.238   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.585  19.777   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.277  20.591   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.943  20.503   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -10.719  12.959   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -11.928  13.680   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -13.384  12.858   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -14.793  13.481   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -16.036  12.572   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -17.208  13.637   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -15.871  11.041   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0     -17.461  10.752   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0     -19.029  10.973   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -20.301  11.870   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -20.545  10.441   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -14.462  10.418   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -13.219  11.327   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -16.055   9.642   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -17.634   9.770   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -16.895   8.117   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -18.346   8.753   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -19.764   9.359   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -16.696   6.370   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -16.287   4.559   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -17.645   3.832   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -17.694   2.293   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -19.162   1.723   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -16.386   1.480   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0     -17.075  -0.016   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0     -18.055  -1.284   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -19.611  -1.474   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -17.981  -2.900   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -15.028   2.207   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -14.979   3.746   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0     -13.943   0.828   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -14.128  -0.751   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -12.241   1.007   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -11.581  -0.427   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0     -11.268  -2.016   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -11.691   2.683   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0     -10.955   4.387   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -10.166   5.899   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -8.421   5.219   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      -6.851   5.159   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      -7.941   3.755   0.000  0.00  0.00           C+0
HETATM  101  N   UNK     0      -6.297   3.779   0.000  0.00  0.00           N+0
HETATM  102  C   UNK     0      -4.857   4.515   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -3.601   5.554   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      -3.246   4.569   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      -8.968   2.608   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -10.475   2.924   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      -8.199   1.154   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      -8.677  -0.362   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      -6.770   0.276   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      -5.233   0.392   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      -5.619  -0.852   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      -4.281  -1.707   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0     -12.228   5.711   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0     -13.631   6.849   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0     -11.823   7.396   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0     -17.947   5.329   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0     -19.538   5.284   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0     -19.047   6.548   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0     -14.214  14.587   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0     -15.549  15.613   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0     -12.563  14.957   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0     -10.719  11.419   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0     -10.787   9.896   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0      -8.051   6.799   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      -9.385   6.029   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      -6.718   6.029   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      -6.242   4.564   0.000  0.00  0.00           O+0
HETATM  128  N   UNK     0      -0.049   6.799   0.000  0.00  0.00           N+0
HETATM  129  C   UNK     0       1.284   6.029   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0       1.284   4.489   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0       2.618   6.799   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0       3.952   6.029   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0       5.285   6.799   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0       6.619   6.029   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0       7.953   6.799   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0       9.286   6.029   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      10.620   6.799   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0      11.954   6.029   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      13.287   6.799   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      14.621   6.029   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      15.955   6.799   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      17.289   6.029   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      17.289   4.489   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      18.622   3.719   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      18.622   2.179   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      19.956   1.409   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      19.956  -0.131   0.000  0.00  0.00           C+0
HETATM  148  H   UNK     0      -1.383   2.949   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      -1.383   7.569   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      -4.175   6.758   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      -7.707  10.288   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0      -9.568   8.071   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      -8.495   9.392   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0      -7.658  14.447   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0     -10.375  14.908   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      -8.603  14.510   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0      -3.952  16.379   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      -5.031  19.064   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      -8.050  19.627   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      -6.090  19.215   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0      -1.439  21.084   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      -2.518  23.770   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0      -5.563  24.241   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      -6.803  21.245   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0      -9.881  18.892   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0     -10.059  14.422   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0     -17.831  11.623   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0     -15.242   9.238   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0     -16.666  11.387   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0     -15.179   8.169   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0     -18.405   0.842   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0     -15.714   2.800   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0     -13.028  -0.507   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0     -10.767  -0.573   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0      -7.208   3.507   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0      -7.719   5.700   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0      -9.762   0.789   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0      -7.653  -0.762   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0     -10.956  13.650   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0      -9.212   5.213   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0      -6.722   7.999   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   60  155                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   55  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   55  159                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   53  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   53  163                                             
CONECT   52   51                                                            
CONECT   53   51   44   54  164                                             
CONECT   54   53                                                            
CONECT   55   42   35   56  165                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   33   61  122  166                                             
CONECT   61   60   62                                                       
CONECT   62   61   63   72  119                                             
CONECT   63   62   64                                                       
CONECT   64   63   65   66  167                                             
CONECT   65   64                                                            
CONECT   66   64   67   71  168                                             
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   66   72   73                                                  
CONECT   72   71   62                                                       
CONECT   73   71   74   75  169                                             
CONECT   74   73                                                            
CONECT   75   73   76   78  170                                             
CONECT   76   75   77                                                       
CONECT   77   76                                                            
CONECT   78   75   79                                                       
CONECT   79   78   80   89  116                                             
CONECT   80   79   81                                                       
CONECT   81   80   82   83  171                                             
CONECT   82   81                                                            
CONECT   83   81   84   88  172                                             
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   83   89   90                                                  
CONECT   89   88   79                                                       
CONECT   90   88   91   92  173                                             
CONECT   91   90                                                            
CONECT   92   90   93   95  174                                             
CONECT   93   92   94                                                       
CONECT   94   93                                                            
CONECT   95   92   96                                                       
CONECT   96   95   97  106  113                                             
CONECT   97   96   98                                                       
CONECT   98   97   99  100  175                                             
CONECT   99   98                                                            
CONECT  100   98  101  105  176                                             
CONECT  101  100  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105  100  106  107                                                  
CONECT  106  105   96                                                       
CONECT  107  105  108  109  177                                             
CONECT  108  107                                                            
CONECT  109  107  110  111  178                                             
CONECT  110  109                                                            
CONECT  111  109  112                                                       
CONECT  112  111                                                            
CONECT  113   96  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113                                                            
CONECT  116   79  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116                                                            
CONECT  119   62  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119                                                            
CONECT  122   60   28  123  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   53                                                            
CONECT  165   55                                                            
CONECT  166   60                                                            
CONECT  167   64                                                            
CONECT  168   66                                                            
CONECT  169   73                                                            
CONECT  170   75                                                            
CONECT  171   81                                                            
CONECT  172   83                                                            
CONECT  173   90                                                            
CONECT  174   92                                                            
CONECT  175   98                                                            
CONECT  176  100                                                            
CONECT  177  107                                                            
CONECT  178  109                                                            
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

C₉₆H₁₆₄N₄O₄₇

Average Mass

2126.3280 Da

Monoisotopic Mass

2125.05659 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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-(octadec-11-enamido)octadec-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}-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)CCCCCCCCCC=CCCCCCC)[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/C96H164N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(117)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-78(126)76(124)81(64(46-106)137-88)140-90-79(127)86(82(65(47-107)138-90)141-87-53(37-49(3)108)80(72(120)61(43-103)135-87)139-89-77(125)75(123)71(119)60(42-102)136-89)147-96(93(132)133)40-58(115)69(99-52(6)111)85(146-96)74(122)63(45-105)143-95(92(130)131)39-57(114)68(98-51(5)110)84(145-95)73(121)62(44-104)142-94(91(128)129)38-56(113)67(97-50(4)109)83(144-94)70(118)59(116)41-101/h17,19,33,35,53-65,67-90,101-107,112-116,118-127H,7-16,18,20-32,34,36-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,117)(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

WISFURKNQXSDRA-SMNKTYNDSA-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 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 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	0.74	ALOGPS
logP	-2.2	ChemAxon
logS	-3.3	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	66	ChemAxon
Refractivity	499.49 m³·mol⁻¹	ChemAxon
Polarizability	221.47 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

FDB028680

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ganglioside GT1c (d18:1/18:1(11Z)) (NP0338740)

MOL for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

3D MOL for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

3D SDF for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

3D-SDF for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

PDB for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

3D PDB for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

SMILES for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

INCHI for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

Structure for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))

3D Structure for NP0338740 (Ganglioside GT1c (d18:1/18:1(11Z)))