NP-MRD: Showing NP-Card for Ganglioside GT1c (d18:0/22:1(13Z)) (NP0338813)

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Record Information

Version

2.0

Created at

2024-09-11 17:58:45 UTC

Updated at

2024-09-11 17:58:45 UTC

NP-MRD ID

NP0338813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganglioside GT1c (d18:0/22:1(13Z))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251202582D          

185191  0  0  1  0            999 V2000
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M  END


  Mrv0541 02251202582D          

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   18.4160    9.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    9.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9838    8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7408    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4032    8.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1602    8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8226    8.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5797    8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2421    8.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445   17.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929   20.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2860   23.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7694   23.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5631   22.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8481   25.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5607   23.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343   26.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1349   23.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7040   22.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9280   23.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9411   25.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9018   23.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3777   22.9926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4976   23.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5437   23.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4683   25.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5798   26.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9153   23.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2215   29.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8704   28.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0602   28.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   27.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910   26.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   26.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118   26.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077   22.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644   21.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6809   21.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641   22.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3908   21.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2058   24.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7913   23.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   21.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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124184  1  6  0  0  0
126185  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338813

> <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)CCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C100H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(121)104-58(59(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)52-138-92-82(130)80(128)85(68(50-110)141-92)144-94-83(131)90(86(69(51-111)142-94)145-91-57(41-53(3)112)84(76(124)65(47-107)139-91)143-93-81(129)79(127)75(123)64(46-106)140-93)151-100(97(136)137)44-62(119)73(103-56(6)115)89(150-100)78(126)67(49-109)147-99(96(134)135)43-61(118)72(102-55(5)114)88(149-99)77(125)66(48-108)146-98(95(132)133)42-60(117)71(101-54(4)113)87(148-98)74(122)63(120)45-105/h21-22,57-69,71-94,105-111,116-120,122-131H,7-20,23-52H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90-,91?,92-,93+,94+,98-,99-,100+/m1/s1

> <INCHI_KEY>
YEDHGFVSDRETBA-JRFSLISKSA-N

> <FORMULA>
C100H174N4O47

> <MOLECULAR_WEIGHT>
2184.4502

> <EXACT_MASS>
2183.134838822

> <JCHEM_ACCEPTOR_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
230.21728226393282

> <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)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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>
1.06

> <JCHEM_LOGP>
-0.18444239499999765

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.773637124236295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.257742719714716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368

> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000004

> <JCHEM_REFRACTIVITY>
516.9327999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
71

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-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)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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      13.003  19.502   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.180  21.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.593  21.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.770  23.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.183  23.785   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.359  25.315   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.773  25.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.949  27.457   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.362  28.068   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.539  29.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.952  30.210   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.129  31.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.542  32.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.718  33.881   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.132  34.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.308  36.023   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.072  36.941   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.721  36.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.898  38.165   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.661  39.083   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.838  40.612   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.251  41.224   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.428  42.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.841  43.366   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      29.077  42.448   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.191  43.672   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.368  45.201   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      26.781  45.813   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      28.171  44.488   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      29.431  45.507   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.667  44.590   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.491  43.060   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      29.607  47.037   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      30.902  47.649   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.168  46.773   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.042  45.238   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      33.308  44.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.182  42.827   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      34.448  41.950   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      34.700  45.020   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      35.966  44.143   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      34.826  46.554   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      36.219  47.213   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      37.485  46.336   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      37.359  44.801   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      38.625  43.925   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.499  42.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      39.765  41.514   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      40.017  44.583   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      41.283  43.707   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      40.143  46.118   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      41.535  46.776   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      38.877  46.994   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      39.003  48.529   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      33.560  47.431   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.686  48.966   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.078  49.624   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.345  48.747   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      35.204  51.159   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      28.371  47.955   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      28.552  49.351   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      27.220  50.361   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.231  51.901   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.903  52.681   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      26.415  54.179   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      24.564  51.921   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      23.667  53.265   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      23.247  54.792   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.565  56.315   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      22.157  55.971   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      24.553  50.381   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      25.880  49.601   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      23.208  51.534   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      22.697  53.033   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      21.475  51.698   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      21.482  53.283   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      21.474  54.824   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.950  50.822   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      18.451  49.727   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      17.244  50.684   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      15.813  50.118   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      14.707  51.239   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      15.587  48.595   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      13.940  48.632   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      12.387  49.028   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.594  50.380   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      10.933  48.317   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      16.793  47.638   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      18.225  48.204   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      15.959  46.093   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      14.436  45.636   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      16.799  44.603   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      15.746  43.428   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      14.412  42.509   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      18.556  44.765   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      20.412  44.766   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      22.113  44.643   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      22.182  42.771   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      22.751  41.307   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      21.030  41.749   0.000  0.00  0.00           C+0
HETATM  101  N   UNK     0      21.705  40.251   0.000  0.00  0.00           N+0
HETATM  102  C   UNK     0      22.953  39.221   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      24.405  38.482   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      23.642  37.765   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      19.569  42.236   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      19.260  43.745   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      18.540  40.952   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      16.959  40.789   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      18.303  39.292   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      19.020  37.928   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      17.725  37.788   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      17.471  36.221   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      21.121  46.460   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      21.608  48.200   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      22.828  46.758   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      18.498  51.556   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      17.825  52.998   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      19.180  53.050   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      28.476  51.809   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      28.887  53.442   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      29.472  50.441   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0      26.958  47.343   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0      25.533  46.801   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0      23.778  43.060   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      22.542  43.978   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      23.602  41.530   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      22.447  40.512   0.000  0.00  0.00           O+0
HETATM  128  N   UNK     0      26.958  35.717   0.000  0.00  0.00           N+0
HETATM  129  C   UNK     0      26.781  34.187   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0      25.368  33.575   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0      28.018  33.270   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      27.841  31.740   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      29.077  30.822   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0      28.901  29.292   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      30.137  28.374   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      29.961  26.845   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      31.197  25.927   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0      31.020  24.397   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      32.257  23.479   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      32.080  21.949   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      33.317  21.032   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      33.140  19.502   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      34.377  18.584   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0      34.200  17.054   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0      35.436  16.136   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      36.849  16.748   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0      38.086  15.831   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0      39.499  16.442   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0      40.736  15.525   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0      42.149  16.136   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0      43.385  15.219   0.000  0.00  0.00           C+0
HETATM  152  H   UNK     0      23.043  33.339   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      28.173  37.602   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0      26.667  43.398   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0      25.703  44.189   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      27.184  41.136   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0      27.716  47.213   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      27.180  44.354   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      30.117  48.585   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      31.985  44.577   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0      34.914  41.393   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      37.199  43.554   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0      35.357  48.257   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      35.283  44.711   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0      39.905  42.920   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0      41.996  44.258   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0      38.348  44.459   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0      34.474  47.917   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0      34.682  48.789   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0      29.709  44.732   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      26.547  55.056   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      22.158  53.336   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0      24.379  53.332   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      20.227  52.192   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0      14.357  50.295   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0      13.912  49.449   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0      19.995  48.816   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0      13.828  42.151   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0      20.467  39.299   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0      23.671  40.591   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0      18.040  42.848   0.000  0.00  0.00           H+0
HETATM  182  H   UNK     0      17.529  40.205   0.000  0.00  0.00           H+0
HETATM  183  H   UNK     0      30.251  45.143   0.000  0.00  0.00           H+0
HETATM  184  H   UNK     0      25.744  43.085   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0      22.362  39.499   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  152                                             
CONECT   17   16                                                            
CONECT   18   16   19  128  153                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22  126  154                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26  155                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27  124  156                                             
CONECT   27   26   28                                                       
CONECT   28   27   29  122  157                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   33  158                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   60  159                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   55  160                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40  161                                             
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42  162                                             
CONECT   41   40                                                            
CONECT   42   40   43   55  163                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   53  164                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   49  165                                             
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51  166                                             
CONECT   50   49                                                            
CONECT   51   49   52   53  167                                             
CONECT   52   51                                                            
CONECT   53   51   44   54  168                                             
CONECT   54   53                                                            
CONECT   55   42   35   56  169                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   33   61  122  170                                             
CONECT   61   60   62                                                       
CONECT   62   61   63   72  119                                             
CONECT   63   62   64                                                       
CONECT   64   63   65   66  171                                             
CONECT   65   64                                                            
CONECT   66   64   67   71  172                                             
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  173                                             
CONECT   74   73                                                            
CONECT   75   73   76   78  174                                             
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  175                                             
CONECT   82   81                                                            
CONECT   83   81   84   88  176                                             
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  177                                             
CONECT   91   90                                                            
CONECT   92   90   93   95  178                                             
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  179                                             
CONECT   99   98                                                            
CONECT  100   98  101  105  180                                             
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  181                                             
CONECT  108  107                                                            
CONECT  109  107  110  111  182                                             
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  183                                             
CONECT  123  122                                                            
CONECT  124   26  125  126  184                                             
CONECT  125  124                                                            
CONECT  126  124   21  127  185                                             
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  148                                                       
CONECT  148  147  149                                                       
CONECT  149  148  150                                                       
CONECT  150  149  151                                                       
CONECT  151  150                                                            
CONECT  152   16                                                            
CONECT  153   18                                                            
CONECT  154   21                                                            
CONECT  155   23                                                            
CONECT  156   26                                                            
CONECT  157   28                                                            
CONECT  158   30                                                            
CONECT  159   33                                                            
CONECT  160   35                                                            
CONECT  161   37                                                            
CONECT  162   40                                                            
CONECT  163   42                                                            
CONECT  164   44                                                            
CONECT  165   46                                                            
CONECT  166   49                                                            
CONECT  167   51                                                            
CONECT  168   53                                                            
CONECT  169   55                                                            
CONECT  170   60                                                            
CONECT  171   64                                                            
CONECT  172   66                                                            
CONECT  173   73                                                            
CONECT  174   75                                                            
CONECT  175   81                                                            
CONECT  176   83                                                            
CONECT  177   90                                                            
CONECT  178   92                                                            
CONECT  179   98                                                            
CONECT  180  100                                                            
CONECT  181  107                                                            
CONECT  182  109                                                            
CONECT  183  122                                                            
CONECT  184  124                                                            
CONECT  185  126                                                            
MASTER        0    0    0    0    0    0    0    0  185    0  382    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀₀H₁₇₄N₄O₄₇

Average Mass

2184.4502 Da

Monoisotopic Mass

2183.13484 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)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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)CCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C100H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(121)104-58(59(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)52-138-92-82(130)80(128)85(68(50-110)141-92)144-94-83(131)90(86(69(51-111)142-94)145-91-57(41-53(3)112)84(76(124)65(47-107)139-91)143-93-81(129)79(127)75(123)64(46-106)140-93)151-100(97(136)137)44-62(119)73(103-56(6)115)89(150-100)78(126)67(49-109)147-99(96(134)135)43-61(118)72(102-55(5)114)88(149-99)77(125)66(48-108)146-98(95(132)133)42-60(117)71(101-54(4)113)87(148-98)74(122)63(120)45-105/h21-22,57-69,71-94,105-111,116-120,122-131H,7-20,23-52H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90-,91?,92-,93+,94+,98-,99-,100+/m1/s1

InChI Key

YEDHGFVSDRETBA-JRFSLISKSA-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	1.06	ALOGPS
logP	-0.18	ChemAxon
logS	-3.7	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	71	ChemAxon
Refractivity	516.93 m³·mol⁻¹	ChemAxon
Polarizability	230.22 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

FDB028669

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 (d18:0/22:1(13Z)) (NP0338813)

MOL for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

3D MOL for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

3D SDF for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

3D-SDF for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

PDB for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

3D PDB for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

SMILES for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

INCHI for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

Structure for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))

3D Structure for NP0338813 (Ganglioside GT1c (d18:0/22:1(13Z)))